GENERAL INFO

Title: 000075379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -765.653412497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6671 0.0184 0.0007 4.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7970 -78.2963 -95.2422 -0.0961 0.0008 0.0156

JOB |

Energies

Energy Value Units
SCF Done: -765.653402038 Eh
Zero-point correction 0.235953 Eh
Thermal correction to Energy 0.252086 Eh
Thermal correction to Enthalpy 0.253030 Eh
Thermal correction to Gibbs Free Energy 0.192161 Eh
Sum of electronic and zero-point Energies -765.417449 Eh
Sum of electronic and thermal Energies -765.401316 Eh
Sum of electronic and thermal Enthalpies -765.400372 Eh
Sum of electronic and thermal Free Energies -765.461241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6616 -0.2263 0.0001 4.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5286 -78.3853 -95.2419 1.5866 -0.0013 -0.0131

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