GENERAL INFO

Title: 000067402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 3
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: -923.542912965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5744 -2.8952 2.3074 6.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0528 -116.8238 -123.2075 5.9898 -0.3943 -1.0064

JOB |

Energies

Energy Value Units
SCF Done: -923.542911078 Eh
Zero-point correction 0.359698 Eh
Thermal correction to Energy 0.378552 Eh
Thermal correction to Enthalpy 0.379496 Eh
Thermal correction to Gibbs Free Energy 0.313287 Eh
Sum of electronic and zero-point Energies -923.183213 Eh
Sum of electronic and thermal Energies -923.164359 Eh
Sum of electronic and thermal Enthalpies -923.163415 Eh
Sum of electronic and thermal Free Energies -923.229624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5811 -2.8639 -2.3304 6.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8574 -116.6669 -123.2125 -5.8240 -1.1566 0.9301

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