GENERAL INFO

Title: 000104977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -729.294272973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1403 -0.2707 1.4226 1.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3153 -87.8057 -112.7238 3.9925 -6.1200 -2.0748

JOB |

Energies

Energy Value Units
SCF Done: -729.294306931 Eh
Zero-point correction 0.235480 Eh
Thermal correction to Energy 0.248530 Eh
Thermal correction to Enthalpy 0.249474 Eh
Thermal correction to Gibbs Free Energy 0.196378 Eh
Sum of electronic and zero-point Energies -729.058827 Eh
Sum of electronic and thermal Energies -729.045777 Eh
Sum of electronic and thermal Enthalpies -729.044833 Eh
Sum of electronic and thermal Free Energies -729.097929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1646 -0.1626 -1.4194 1.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9972 -88.3929 -112.6903 -3.2108 -5.9606 2.1736

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