GENERAL INFO

Title: 000029433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22409
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: -536.714060463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9561 -2.9335 0.4855 3.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4675 -64.1119 -70.2626 0.2041 0.8087 -1.9911

JOB |

Energies

Energy Value Units
SCF Done: -536.714046942 Eh
Zero-point correction 0.170045 Eh
Thermal correction to Energy 0.181959 Eh
Thermal correction to Enthalpy 0.182903 Eh
Thermal correction to Gibbs Free Energy 0.131478 Eh
Sum of electronic and zero-point Energies -536.544002 Eh
Sum of electronic and thermal Energies -536.532088 Eh
Sum of electronic and thermal Enthalpies -536.531143 Eh
Sum of electronic and thermal Free Energies -536.582569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0720 2.8307 0.6015 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7628 -64.3770 -70.1301 0.3238 -0.6802 2.1215

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