GENERAL INFO

Title: 000186891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 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: -957.859446258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1079 -1.0191 -1.5833 2.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5993 -120.7131 -139.5145 1.2125 4.0932 4.4568

JOB |

Energies

Energy Value Units
SCF Done: -957.859492187 Eh
Zero-point correction 0.284490 Eh
Thermal correction to Energy 0.302012 Eh
Thermal correction to Enthalpy 0.302956 Eh
Thermal correction to Gibbs Free Energy 0.239656 Eh
Sum of electronic and zero-point Energies -957.575002 Eh
Sum of electronic and thermal Energies -957.557480 Eh
Sum of electronic and thermal Enthalpies -957.556536 Eh
Sum of electronic and thermal Free Energies -957.619836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0382 -1.0868 1.5855 2.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4187 -120.8527 -139.6417 -0.1717 4.2877 -4.1159

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