GENERAL INFO

Title: 000061384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44865
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: -695.024942767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3079 0.6205 -1.4112 1.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9514 -87.3881 -98.5305 0.9709 7.2788 1.5814

JOB |

Energies

Energy Value Units
SCF Done: -695.024896072 Eh
Zero-point correction 0.307337 Eh
Thermal correction to Energy 0.324482 Eh
Thermal correction to Enthalpy 0.325427 Eh
Thermal correction to Gibbs Free Energy 0.258469 Eh
Sum of electronic and zero-point Energies -694.717559 Eh
Sum of electronic and thermal Energies -694.700414 Eh
Sum of electronic and thermal Enthalpies -694.699469 Eh
Sum of electronic and thermal Free Energies -694.766427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6983 -0.1953 -1.3950 1.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7542 -93.2865 -98.6711 3.7392 -5.8970 4.5193

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