GENERAL INFO

Title: A_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 14 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -615.630458379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3809 -1.2098 0.5667 2.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2163 -82.8113 -88.8679 -5.5113 -4.4266 -1.6280

JOB |

Energies

Energy Value Units
SCF Done: -615.630458379 Eh
Zero-point correction 0.220413 Eh
Thermal correction to Energy 0.232790 Eh
Thermal correction to Enthalpy 0.233734 Eh
Thermal correction to Gibbs Free Energy 0.181231 Eh
Sum of electronic and zero-point Energies -615.410045 Eh
Sum of electronic and thermal Energies -615.397668 Eh
Sum of electronic and thermal Enthalpies -615.396724 Eh
Sum of electronic and thermal Free Energies -615.449228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3029 -1.1937 0.6265 2.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2179 -82.7514 -89.1062 -5.3878 -4.3910 -1.6858

Report data Creative Commons License
This HTML file Creative Commons License