GENERAL INFO

Title: 000290358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O
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: -617.498927433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6741 3.7187 -0.6323 4.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9848 -96.3960 -90.4759 6.3004 0.0920 0.7792

JOB |

Energies

Energy Value Units
SCF Done: -617.498913889 Eh
Zero-point correction 0.263647 Eh
Thermal correction to Energy 0.275628 Eh
Thermal correction to Enthalpy 0.276572 Eh
Thermal correction to Gibbs Free Energy 0.225914 Eh
Sum of electronic and zero-point Energies -617.235267 Eh
Sum of electronic and thermal Energies -617.223286 Eh
Sum of electronic and thermal Enthalpies -617.222342 Eh
Sum of electronic and thermal Free Energies -617.273000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7119 -3.7004 0.6381 4.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5400 -96.2880 -90.4684 -6.9212 -0.0010 0.7586

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