GENERAL INFO

Title: 000061200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 2
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: -459.521899348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5831 -2.5645 -0.1448 4.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4733 -55.5109 -60.9593 -4.2641 -0.1915 0.1992

JOB |

Energies

Energy Value Units
SCF Done: -459.521903755 Eh
Zero-point correction 0.138661 Eh
Thermal correction to Energy 0.147571 Eh
Thermal correction to Enthalpy 0.148515 Eh
Thermal correction to Gibbs Free Energy 0.104196 Eh
Sum of electronic and zero-point Energies -459.383242 Eh
Sum of electronic and thermal Energies -459.374333 Eh
Sum of electronic and thermal Enthalpies -459.373389 Eh
Sum of electronic and thermal Free Energies -459.417707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5995 2.5456 0.0072 4.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5846 -55.2670 -60.9662 4.1341 -0.0191 0.0002

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