GENERAL INFO

Title: 000250515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O3
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: -655.968387960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4478 2.0646 0.8756 4.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3236 -88.1613 -86.5440 4.4630 6.1205 -1.0989

JOB |

Energies

Energy Value Units
SCF Done: -655.968355516 Eh
Zero-point correction 0.293412 Eh
Thermal correction to Energy 0.309767 Eh
Thermal correction to Enthalpy 0.310711 Eh
Thermal correction to Gibbs Free Energy 0.249001 Eh
Sum of electronic and zero-point Energies -655.674943 Eh
Sum of electronic and thermal Energies -655.658588 Eh
Sum of electronic and thermal Enthalpies -655.657644 Eh
Sum of electronic and thermal Free Energies -655.719355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6106 -1.8583 0.3154 4.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6783 -86.5252 -86.1076 4.1677 -4.8162 0.0734

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