GENERAL INFO

Title: amide_out
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Martí Zaragoza, Àlex
Formula: C10H9NO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -516.435945987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7306 -3.7071 -2.1373 4.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8617 -67.7923 -70.1459 3.2541 1.5451 -3.0116

JOB |

Energies

Energy Value Units
SCF Done: -516.435945987 Eh
Zero-point correction 0.165266 Eh
Thermal correction to Energy 0.176226 Eh
Thermal correction to Enthalpy 0.177170 Eh
Thermal correction to Gibbs Free Energy 0.126543 Eh
Sum of electronic and zero-point Energies -516.270680 Eh
Sum of electronic and thermal Energies -516.259720 Eh
Sum of electronic and thermal Enthalpies -516.258776 Eh
Sum of electronic and thermal Free Energies -516.309403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7306 -3.7071 -2.1373 4.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8617 -67.7923 -70.1459 3.2541 1.5451 -3.0116

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