GENERAL INFO

Title: 000112226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 1
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: -581.793542555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1408 -0.7981 1.6717 3.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8628 -83.3721 -87.2941 3.6363 -8.2111 1.5981

JOB |

Energies

Energy Value Units
SCF Done: -581.793491993 Eh
Zero-point correction 0.298590 Eh
Thermal correction to Energy 0.312719 Eh
Thermal correction to Enthalpy 0.313664 Eh
Thermal correction to Gibbs Free Energy 0.258209 Eh
Sum of electronic and zero-point Energies -581.494902 Eh
Sum of electronic and thermal Energies -581.480773 Eh
Sum of electronic and thermal Enthalpies -581.479828 Eh
Sum of electronic and thermal Free Energies -581.535283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1548 0.6441 -1.7112 3.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5441 -83.1281 -87.5003 -2.8720 8.3464 1.2110

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