GENERAL INFO

Title: 000095152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -728.282112464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0800 0.9490 -1.3937 2.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1095 -101.5628 -95.0772 0.7541 -1.4684 -7.0211

JOB |

Energies

Energy Value Units
SCF Done: -728.282117671 Eh
Zero-point correction 0.224378 Eh
Thermal correction to Energy 0.238699 Eh
Thermal correction to Enthalpy 0.239643 Eh
Thermal correction to Gibbs Free Energy 0.180448 Eh
Sum of electronic and zero-point Energies -728.057740 Eh
Sum of electronic and thermal Energies -728.043419 Eh
Sum of electronic and thermal Enthalpies -728.042475 Eh
Sum of electronic and thermal Free Energies -728.101670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0844 1.6805 0.0284 2.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0852 -90.4023 -106.0552 1.5725 0.0210 -0.1039

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