GENERAL INFO

Title: 000134443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -847.464835817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0143 3.9598 1.1287 5.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9416 -112.6437 -113.4666 14.8522 -10.8053 1.0281

JOB |

Energies

Energy Value Units
SCF Done: -847.464827419 Eh
Zero-point correction 0.343995 Eh
Thermal correction to Energy 0.364322 Eh
Thermal correction to Enthalpy 0.365266 Eh
Thermal correction to Gibbs Free Energy 0.295013 Eh
Sum of electronic and zero-point Energies -847.120833 Eh
Sum of electronic and thermal Energies -847.100505 Eh
Sum of electronic and thermal Enthalpies -847.099561 Eh
Sum of electronic and thermal Free Energies -847.169815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0215 3.9276 1.2122 5.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5437 -112.0523 -113.4219 14.8500 -10.2227 0.7465

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