GENERAL INFO

Title: 000041894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -919.793954159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1080 0.2300 2.6731 2.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5355 -107.0370 -134.4399 3.9868 9.4887 6.2358

JOB |

Energies

Energy Value Units
SCF Done: -919.793887222 Eh
Zero-point correction 0.279660 Eh
Thermal correction to Energy 0.295620 Eh
Thermal correction to Enthalpy 0.296564 Eh
Thermal correction to Gibbs Free Energy 0.237198 Eh
Sum of electronic and zero-point Energies -919.514228 Eh
Sum of electronic and thermal Energies -919.498267 Eh
Sum of electronic and thermal Enthalpies -919.497323 Eh
Sum of electronic and thermal Free Energies -919.556690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1125 -0.2268 -2.6731 2.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3057 -107.3479 -134.3832 -4.0253 -9.3815 5.7393

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