GENERAL INFO

Title: 000178652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -848.209839867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5381 0.5473 -0.4746 2.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5443 -107.2658 -129.7533 -4.8914 1.0428 -1.3803

JOB |

Energies

Energy Value Units
SCF Done: -848.209859716 Eh
Zero-point correction 0.340794 Eh
Thermal correction to Energy 0.358694 Eh
Thermal correction to Enthalpy 0.359639 Eh
Thermal correction to Gibbs Free Energy 0.296294 Eh
Sum of electronic and zero-point Energies -847.869065 Eh
Sum of electronic and thermal Energies -847.851165 Eh
Sum of electronic and thermal Enthalpies -847.850221 Eh
Sum of electronic and thermal Free Energies -847.913566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5549 -0.4922 -0.4445 2.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7279 -107.5268 -129.8044 -4.6804 -0.7122 1.0942

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