GENERAL INFO

Title: 000263337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O3
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: -996.136457883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4886 0.5137 -3.7940 4.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0354 -123.9644 -132.3234 -7.8598 11.7943 2.4401

JOB |

Energies

Energy Value Units
SCF Done: -996.136416382 Eh
Zero-point correction 0.300882 Eh
Thermal correction to Energy 0.321191 Eh
Thermal correction to Enthalpy 0.322135 Eh
Thermal correction to Gibbs Free Energy 0.251009 Eh
Sum of electronic and zero-point Energies -995.835534 Eh
Sum of electronic and thermal Energies -995.815225 Eh
Sum of electronic and thermal Enthalpies -995.814281 Eh
Sum of electronic and thermal Free Energies -995.885408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3767 3.3074 2.0654 4.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7943 -132.6765 -125.4228 12.8881 2.4392 -3.4175

Report data Creative Commons License
This HTML file Creative Commons License