GENERAL INFO

Title: /vacuum/ligands ofenob3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 O 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -230.030582913 Eh
Zero-point correction 0.069954 Eh
Thermal correction to Energy 0.073680 Eh
Thermal correction to Enthalpy 0.074624 Eh
Thermal correction to Gibbs Free Energy 0.043674 Eh
Sum of electronic and zero-point Energies -229.960629 Eh
Sum of electronic and thermal Energies -229.956903 Eh
Sum of electronic and thermal Enthalpies -229.955959 Eh
Sum of electronic and thermal Free Energies -229.986909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.7311 0.0004 0.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3679 -28.5082 -32.4939 -0.0007 0.0013 -0.0010

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