GENERAL INFO

Title: 000059041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -692.605996859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0940 0.9319 4.6116 4.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1489 -96.2485 -95.1596 -5.4923 -11.1035 -2.2726

JOB |

Energies

Energy Value Units
SCF Done: -692.606043491 Eh
Zero-point correction 0.262495 Eh
Thermal correction to Energy 0.277658 Eh
Thermal correction to Enthalpy 0.278602 Eh
Thermal correction to Gibbs Free Energy 0.219448 Eh
Sum of electronic and zero-point Energies -692.343548 Eh
Sum of electronic and thermal Energies -692.328385 Eh
Sum of electronic and thermal Enthalpies -692.327441 Eh
Sum of electronic and thermal Free Energies -692.386595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6431 0.3788 -4.7721 4.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1125 -95.4252 -98.2594 4.1510 -10.7260 2.3382

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