GENERAL INFO

Title: 000227890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.035763718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1516 2.0288 0.7378 2.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4258 -99.2573 -97.9177 -4.5192 -3.9211 1.1964

JOB |

Energies

Energy Value Units
SCF Done: -695.035746210 Eh
Zero-point correction 0.306077 Eh
Thermal correction to Energy 0.323749 Eh
Thermal correction to Enthalpy 0.324693 Eh
Thermal correction to Gibbs Free Energy 0.258683 Eh
Sum of electronic and zero-point Energies -694.729670 Eh
Sum of electronic and thermal Energies -694.711997 Eh
Sum of electronic and thermal Enthalpies -694.711053 Eh
Sum of electronic and thermal Free Energies -694.777063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1801 -2.1293 -0.2443 2.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3749 -99.1381 -98.4547 5.4708 2.8945 1.4677

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