GENERAL INFO

Title: 000185798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -694.949414530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0568 0.8596 -0.2508 0.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2763 -91.0804 -101.2589 3.3034 8.0126 -3.7169

JOB |

Energies

Energy Value Units
SCF Done: -694.949423602 Eh
Zero-point correction 0.303847 Eh
Thermal correction to Energy 0.321271 Eh
Thermal correction to Enthalpy 0.322215 Eh
Thermal correction to Gibbs Free Energy 0.261339 Eh
Sum of electronic and zero-point Energies -694.645576 Eh
Sum of electronic and thermal Energies -694.628152 Eh
Sum of electronic and thermal Enthalpies -694.627208 Eh
Sum of electronic and thermal Free Energies -694.688085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 -0.8970 0.0057 0.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5364 -90.1147 -101.2528 0.0063 -8.2620 0.0113

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