GENERAL INFO

Title: 000070385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -727.106883738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4729 -4.3415 -1.6476 4.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7603 -102.4711 -98.3210 0.9446 -0.9226 2.8408

JOB |

Energies

Energy Value Units
SCF Done: -727.106840944 Eh
Zero-point correction 0.203576 Eh
Thermal correction to Energy 0.216289 Eh
Thermal correction to Enthalpy 0.217233 Eh
Thermal correction to Gibbs Free Energy 0.163678 Eh
Sum of electronic and zero-point Energies -726.903265 Eh
Sum of electronic and thermal Energies -726.890552 Eh
Sum of electronic and thermal Enthalpies -726.889607 Eh
Sum of electronic and thermal Free Energies -726.943163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5182 -4.5807 0.6664 4.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7384 -98.7051 -101.8444 0.5590 -1.0368 3.7081

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