GENERAL INFO

Title: 000174287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105621
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: -618.581772175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.9528 -0.0012 0.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5440 -88.5670 -82.8211 -0.0004 -1.6628 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -618.581746208 Eh
Zero-point correction 0.278373 Eh
Thermal correction to Energy 0.292881 Eh
Thermal correction to Enthalpy 0.293826 Eh
Thermal correction to Gibbs Free Energy 0.237958 Eh
Sum of electronic and zero-point Energies -618.303373 Eh
Sum of electronic and thermal Energies -618.288865 Eh
Sum of electronic and thermal Enthalpies -618.287921 Eh
Sum of electronic and thermal Free Energies -618.343788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.9528 -0.0011 0.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4757 -88.5047 -82.8895 0.0001 -1.8498 -0.0021

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