GENERAL INFO

Title: 000271392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O
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: -537.769133788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1769 4.1320 0.0307 4.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8035 -79.9249 -77.2162 -2.7809 -0.1697 0.0255

JOB |

Energies

Energy Value Units
SCF Done: -537.769136193 Eh
Zero-point correction 0.182513 Eh
Thermal correction to Energy 0.191795 Eh
Thermal correction to Enthalpy 0.192740 Eh
Thermal correction to Gibbs Free Energy 0.147727 Eh
Sum of electronic and zero-point Energies -537.586623 Eh
Sum of electronic and thermal Energies -537.577341 Eh
Sum of electronic and thermal Enthalpies -537.576397 Eh
Sum of electronic and thermal Free Energies -537.621409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2559 -4.1281 0.0016 4.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7391 -80.1257 -77.2180 -2.1321 -0.0032 0.0010

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