GENERAL INFO

Title: 000180118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 O 3
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: -1111.45545623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9095 -1.3820 -2.3169 4.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3015 -131.4715 -159.4197 1.5891 7.3125 -9.3144

JOB |

Energies

Energy Value Units
SCF Done: -1111.45546456 Eh
Zero-point correction 0.344556 Eh
Thermal correction to Energy 0.365360 Eh
Thermal correction to Enthalpy 0.366304 Eh
Thermal correction to Gibbs Free Energy 0.295295 Eh
Sum of electronic and zero-point Energies -1111.110909 Eh
Sum of electronic and thermal Energies -1111.090105 Eh
Sum of electronic and thermal Enthalpies -1111.089161 Eh
Sum of electronic and thermal Free Energies -1111.160169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9442 1.3065 -2.3021 4.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0810 -131.4773 -159.2528 0.8720 -7.0702 9.2290

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