GENERAL INFO

Title: 000025325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 2
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: -579.669275825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9781 -1.2832 -1.1137 2.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9903 -80.7818 -81.3618 -4.0189 -5.2227 -3.3411

JOB |

Energies

Energy Value Units
SCF Done: -579.669211011 Eh
Zero-point correction 0.271952 Eh
Thermal correction to Energy 0.284199 Eh
Thermal correction to Enthalpy 0.285143 Eh
Thermal correction to Gibbs Free Energy 0.233277 Eh
Sum of electronic and zero-point Energies -579.397259 Eh
Sum of electronic and thermal Energies -579.385012 Eh
Sum of electronic and thermal Enthalpies -579.384068 Eh
Sum of electronic and thermal Free Energies -579.435934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9697 1.3544 -1.0423 2.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0384 -81.1688 -80.9513 -4.2875 4.9798 3.3695

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