GENERAL INFO

Title: 000108879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -847.247177161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9646 1.5122 0.0178 1.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2559 -126.8089 -106.4013 5.2783 0.1178 -0.2674

JOB |

Energies

Energy Value Units
SCF Done: -847.247177620 Eh
Zero-point correction 0.331173 Eh
Thermal correction to Energy 0.350516 Eh
Thermal correction to Enthalpy 0.351460 Eh
Thermal correction to Gibbs Free Energy 0.276099 Eh
Sum of electronic and zero-point Energies -846.916005 Eh
Sum of electronic and thermal Energies -846.896662 Eh
Sum of electronic and thermal Enthalpies -846.895717 Eh
Sum of electronic and thermal Free Energies -846.971079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9636 -1.5130 0.0149 1.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2653 -126.6976 -106.3991 -5.2445 -0.0047 0.1676

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