GENERAL INFO

Title: 000116647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -999.467589558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6270 1.5389 1.3108 2.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3853 -135.9828 -138.8046 -1.0031 -8.2675 2.8176

JOB |

Energies

Energy Value Units
SCF Done: -999.467581428 Eh
Zero-point correction 0.353601 Eh
Thermal correction to Energy 0.374658 Eh
Thermal correction to Enthalpy 0.375602 Eh
Thermal correction to Gibbs Free Energy 0.300625 Eh
Sum of electronic and zero-point Energies -999.113981 Eh
Sum of electronic and thermal Energies -999.092923 Eh
Sum of electronic and thermal Enthalpies -999.091979 Eh
Sum of electronic and thermal Free Energies -999.166956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6050 1.7893 -0.9555 2.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4494 -134.8726 -139.7475 3.0493 -8.0032 -2.1098

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