GENERAL INFO

Title: 000159189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -846.010812016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0687 0.0000 1.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4668 -97.0010 -113.3727 0.0000 9.1817 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -846.010826576 Eh
Zero-point correction 0.304262 Eh
Thermal correction to Energy 0.324209 Eh
Thermal correction to Enthalpy 0.325154 Eh
Thermal correction to Gibbs Free Energy 0.255290 Eh
Sum of electronic and zero-point Energies -845.706565 Eh
Sum of electronic and thermal Energies -845.686617 Eh
Sum of electronic and thermal Enthalpies -845.685673 Eh
Sum of electronic and thermal Free Energies -845.755537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0686 0.0000 1.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3694 -97.1617 -114.4698 0.0000 8.6901 0.0000

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