GENERAL INFO

Title: 000227376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
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: -693.816436401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5980 0.5798 -1.7225 1.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9905 -90.0886 -101.6385 -2.2913 -0.8873 3.0086

JOB |

Energies

Energy Value Units
SCF Done: -693.816452146 Eh
Zero-point correction 0.281381 Eh
Thermal correction to Energy 0.298330 Eh
Thermal correction to Enthalpy 0.299275 Eh
Thermal correction to Gibbs Free Energy 0.235399 Eh
Sum of electronic and zero-point Energies -693.535072 Eh
Sum of electronic and thermal Energies -693.518122 Eh
Sum of electronic and thermal Enthalpies -693.517177 Eh
Sum of electronic and thermal Free Energies -693.581054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5741 -1.1560 1.4124 1.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5965 -93.3155 -98.7217 1.2835 1.5386 5.7965

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