GENERAL INFO

Title: 000244614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O2
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: -847.223040872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6853 0.8681 -0.7204 1.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9773 -114.6830 -121.1745 3.6815 -5.4541 -3.2670

JOB |

Energies

Energy Value Units
SCF Done: -847.222988513 Eh
Zero-point correction 0.332217 Eh
Thermal correction to Energy 0.349265 Eh
Thermal correction to Enthalpy 0.350209 Eh
Thermal correction to Gibbs Free Energy 0.286216 Eh
Sum of electronic and zero-point Energies -846.890771 Eh
Sum of electronic and thermal Energies -846.873724 Eh
Sum of electronic and thermal Enthalpies -846.872780 Eh
Sum of electronic and thermal Free Energies -846.936773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5152 1.0246 -0.6521 1.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6250 -112.5216 -121.5012 4.7030 -4.8077 -3.6115

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