GENERAL INFO

Title: 000023247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 1
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: -653.104481356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7451 2.9043 0.5876 3.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8120 -91.0614 -93.9111 -1.8163 0.1562 -1.1162

JOB |

Energies

Energy Value Units
SCF Done: -653.104485855 Eh
Zero-point correction 0.220773 Eh
Thermal correction to Energy 0.233515 Eh
Thermal correction to Enthalpy 0.234459 Eh
Thermal correction to Gibbs Free Energy 0.180077 Eh
Sum of electronic and zero-point Energies -652.883713 Eh
Sum of electronic and thermal Energies -652.870971 Eh
Sum of electronic and thermal Enthalpies -652.870027 Eh
Sum of electronic and thermal Free Energies -652.924409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7966 -2.8334 0.7545 3.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7734 -90.7728 -94.1099 -1.5631 0.0317 1.0965

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