GENERAL INFO

Title: 000117036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 1
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: -618.598170281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7556 0.8265 0.5186 2.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1142 -88.6115 -88.0318 1.1487 3.5481 1.7277

JOB |

Energies

Energy Value Units
SCF Done: -618.598188618 Eh
Zero-point correction 0.279436 Eh
Thermal correction to Energy 0.294630 Eh
Thermal correction to Enthalpy 0.295574 Eh
Thermal correction to Gibbs Free Energy 0.236448 Eh
Sum of electronic and zero-point Energies -618.318752 Eh
Sum of electronic and thermal Energies -618.303559 Eh
Sum of electronic and thermal Enthalpies -618.302615 Eh
Sum of electronic and thermal Free Energies -618.361741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7604 0.8596 -0.4414 2.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9773 -88.3002 -88.2757 -1.3949 3.3604 -1.7987

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