GENERAL INFO

Title: 000005144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -536.761153599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 0.1006 0.0268 0.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3172 -68.2963 -70.3443 -3.3570 1.7683 -0.6497

JOB |

Energies

Energy Value Units
SCF Done: -536.761150183 Eh
Zero-point correction 0.172526 Eh
Thermal correction to Energy 0.182438 Eh
Thermal correction to Enthalpy 0.183382 Eh
Thermal correction to Gibbs Free Energy 0.136044 Eh
Sum of electronic and zero-point Energies -536.588624 Eh
Sum of electronic and thermal Energies -536.578712 Eh
Sum of electronic and thermal Enthalpies -536.577768 Eh
Sum of electronic and thermal Free Energies -536.625106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0937 0.0457 0.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5256 -67.8911 -70.5372 -3.7469 1.0226 -0.2118

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