GENERAL INFO

Title: 000186570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 1
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: -849.437417634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8736 -0.7609 0.0416 1.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4729 -125.5909 -123.3609 -4.6712 -0.0298 -1.5457

JOB |

Energies

Energy Value Units
SCF Done: -849.437421173 Eh
Zero-point correction 0.366969 Eh
Thermal correction to Energy 0.383814 Eh
Thermal correction to Enthalpy 0.384759 Eh
Thermal correction to Gibbs Free Energy 0.323776 Eh
Sum of electronic and zero-point Energies -849.070452 Eh
Sum of electronic and thermal Energies -849.053607 Eh
Sum of electronic and thermal Enthalpies -849.052663 Eh
Sum of electronic and thermal Free Energies -849.113645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8726 0.7628 -0.0245 1.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4243 -125.3810 -123.4236 4.5391 0.0867 -1.5992

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