GENERAL INFO

Title: 000249277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153450
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: -847.249142531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0504 1.8153 1.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8944 -107.3911 -119.3184 -0.0010 -0.0012 0.9654

JOB |

Energies

Energy Value Units
SCF Done: -847.249146600 Eh
Zero-point correction 0.331095 Eh
Thermal correction to Energy 0.350358 Eh
Thermal correction to Enthalpy 0.351302 Eh
Thermal correction to Gibbs Free Energy 0.279179 Eh
Sum of electronic and zero-point Energies -846.918052 Eh
Sum of electronic and thermal Energies -846.898789 Eh
Sum of electronic and thermal Enthalpies -846.897844 Eh
Sum of electronic and thermal Free Energies -846.969967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.4983 1.7466 1.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8962 -108.0070 -118.7083 -0.0009 0.0013 -2.7811

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