GENERAL INFO

Title: 000220982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O
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: -503.314801951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0845 -0.7085 1.4373 1.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1844 -73.9312 -71.5872 -1.2984 4.4646 2.2206

JOB |

Energies

Energy Value Units
SCF Done: -503.314761624 Eh
Zero-point correction 0.239692 Eh
Thermal correction to Energy 0.252060 Eh
Thermal correction to Enthalpy 0.253005 Eh
Thermal correction to Gibbs Free Energy 0.201355 Eh
Sum of electronic and zero-point Energies -503.075070 Eh
Sum of electronic and thermal Energies -503.062701 Eh
Sum of electronic and thermal Enthalpies -503.061757 Eh
Sum of electronic and thermal Free Energies -503.113407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0392 1.6321 0.0273 1.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7638 -74.2429 -71.6048 -4.3255 -0.9288 2.3041

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