GENERAL INFO

Title: 000232895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12O2
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: -880.555487214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0404 1.0932 -0.0098 1.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1064 -123.8639 -125.0158 -7.7153 -0.3134 0.1349

JOB |

Energies

Energy Value Units
SCF Done: -880.555468445 Eh
Zero-point correction 0.249670 Eh
Thermal correction to Energy 0.264782 Eh
Thermal correction to Enthalpy 0.265726 Eh
Thermal correction to Gibbs Free Energy 0.207116 Eh
Sum of electronic and zero-point Energies -880.305799 Eh
Sum of electronic and thermal Energies -880.290687 Eh
Sum of electronic and thermal Enthalpies -880.289743 Eh
Sum of electronic and thermal Free Energies -880.348352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0198 -1.0937 0.0056 1.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8242 -124.2138 -125.0165 6.8935 -0.0289 0.0034

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