GENERAL INFO

Title: 000101335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82773
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: -536.766146883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5396 -5.0731 -0.8323 5.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0510 -78.4033 -71.6747 -6.9641 -0.9362 0.5178

JOB |

Energies

Energy Value Units
SCF Done: -536.766137500 Eh
Zero-point correction 0.171443 Eh
Thermal correction to Energy 0.182849 Eh
Thermal correction to Enthalpy 0.183793 Eh
Thermal correction to Gibbs Free Energy 0.133130 Eh
Sum of electronic and zero-point Energies -536.594695 Eh
Sum of electronic and thermal Energies -536.583288 Eh
Sum of electronic and thermal Enthalpies -536.582344 Eh
Sum of electronic and thermal Free Energies -536.633007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2506 -4.7175 0.2388 5.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5472 -74.9478 -72.1054 -9.1151 0.1386 1.6216

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