GENERAL INFO

Title: 000243114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147973
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: -617.459521035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4974 0.5310 -2.6877 2.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1284 -90.5031 -90.8210 2.8599 -3.6299 5.6588

JOB |

Energies

Energy Value Units
SCF Done: -617.459506430 Eh
Zero-point correction 0.259034 Eh
Thermal correction to Energy 0.272915 Eh
Thermal correction to Enthalpy 0.273859 Eh
Thermal correction to Gibbs Free Energy 0.217659 Eh
Sum of electronic and zero-point Energies -617.200472 Eh
Sum of electronic and thermal Energies -617.186592 Eh
Sum of electronic and thermal Enthalpies -617.185647 Eh
Sum of electronic and thermal Free Energies -617.241847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5499 -1.3624 2.3651 2.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6502 -94.3214 -87.3180 -2.7393 2.1575 4.6493

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