GENERAL INFO

Title: 000006773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3372
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: -727.127638615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8191 0.3153 0.0779 0.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6630 -108.1846 -100.6232 -2.1616 0.2723 0.1220

JOB |

Energies

Energy Value Units
SCF Done: -727.127628191 Eh
Zero-point correction 0.203613 Eh
Thermal correction to Energy 0.216908 Eh
Thermal correction to Enthalpy 0.217853 Eh
Thermal correction to Gibbs Free Energy 0.162739 Eh
Sum of electronic and zero-point Energies -726.924015 Eh
Sum of electronic and thermal Energies -726.910720 Eh
Sum of electronic and thermal Enthalpies -726.909776 Eh
Sum of electronic and thermal Free Energies -726.964889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8248 -0.2999 0.0793 0.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8558 -108.0967 -100.6218 -2.9799 -0.3027 -0.1004

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