GENERAL INFO

Title: 000228970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141939
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: -693.841228101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0635 1.4090 -1.6139 2.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3790 -90.8416 -95.4303 -5.1192 2.0315 3.5147

JOB |

Energies

Energy Value Units
SCF Done: -693.841112674 Eh
Zero-point correction 0.287298 Eh
Thermal correction to Energy 0.302566 Eh
Thermal correction to Enthalpy 0.303511 Eh
Thermal correction to Gibbs Free Energy 0.243007 Eh
Sum of electronic and zero-point Energies -693.553815 Eh
Sum of electronic and thermal Energies -693.538546 Eh
Sum of electronic and thermal Enthalpies -693.537602 Eh
Sum of electronic and thermal Free Energies -693.598105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5715 -1.2430 -1.6504 2.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7971 -95.3773 -95.6268 -3.3277 -0.1484 -3.8849

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