GENERAL INFO

Title: 000084270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -693.837135346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0247 1.1570 -1.2367 1.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2805 -97.2921 -96.0450 0.3711 1.2985 -0.7714

JOB |

Energies

Energy Value Units
SCF Done: -693.837177914 Eh
Zero-point correction 0.286817 Eh
Thermal correction to Energy 0.301379 Eh
Thermal correction to Enthalpy 0.302324 Eh
Thermal correction to Gibbs Free Energy 0.243337 Eh
Sum of electronic and zero-point Energies -693.550361 Eh
Sum of electronic and thermal Energies -693.535798 Eh
Sum of electronic and thermal Enthalpies -693.534854 Eh
Sum of electronic and thermal Free Energies -693.593841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0629 -1.6647 -0.3052 1.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2588 -95.7278 -97.2648 -0.7985 -0.7657 0.8803

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