GENERAL INFO

Title: 000024915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 2
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: -695.032268241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2601 -1.7237 0.1184 1.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9181 -99.1083 -95.5857 2.1622 -1.9043 -2.2483

JOB |

Energies

Energy Value Units
SCF Done: -695.032229413 Eh
Zero-point correction 0.305751 Eh
Thermal correction to Energy 0.323273 Eh
Thermal correction to Enthalpy 0.324217 Eh
Thermal correction to Gibbs Free Energy 0.257173 Eh
Sum of electronic and zero-point Energies -694.726478 Eh
Sum of electronic and thermal Energies -694.708957 Eh
Sum of electronic and thermal Enthalpies -694.708013 Eh
Sum of electronic and thermal Free Energies -694.775057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2816 1.7225 0.0905 1.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8255 -98.4648 -96.2426 -2.2502 1.4535 -2.6316

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