GENERAL INFO

Title: 000244417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O2
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: -692.625280976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8277 -3.5885 -1.6872 4.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8427 -90.9309 -100.7008 6.1669 -2.1380 3.0777

JOB |

Energies

Energy Value Units
SCF Done: -692.625255493 Eh
Zero-point correction 0.263600 Eh
Thermal correction to Energy 0.278505 Eh
Thermal correction to Enthalpy 0.279449 Eh
Thermal correction to Gibbs Free Energy 0.220419 Eh
Sum of electronic and zero-point Energies -692.361655 Eh
Sum of electronic and thermal Energies -692.346751 Eh
Sum of electronic and thermal Enthalpies -692.345807 Eh
Sum of electronic and thermal Free Energies -692.404837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4955 -3.7371 0.4574 4.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0000 -92.3782 -102.2455 -2.3535 -2.3809 0.6076

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