GENERAL INFO

Title: 000074352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -696.207063898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9987 -1.4693 1.8998 3.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0111 -95.1999 -99.8805 4.0297 -2.2636 -3.0825

JOB |

Energies

Energy Value Units
SCF Done: -696.207067898 Eh
Zero-point correction 0.328011 Eh
Thermal correction to Energy 0.346483 Eh
Thermal correction to Enthalpy 0.347428 Eh
Thermal correction to Gibbs Free Energy 0.278223 Eh
Sum of electronic and zero-point Energies -695.879057 Eh
Sum of electronic and thermal Energies -695.860585 Eh
Sum of electronic and thermal Enthalpies -695.859640 Eh
Sum of electronic and thermal Free Energies -695.928845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9635 -1.8587 1.5886 3.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3414 -94.4322 -100.8407 5.2383 -1.8744 -1.9310

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