GENERAL INFO

Title: 000144291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77325
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: -692.611975394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -6.1347 0.0002 6.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3446 -108.0666 -93.8106 0.0002 -0.0291 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -692.611975421 Eh
Zero-point correction 0.269696 Eh
Thermal correction to Energy 0.280574 Eh
Thermal correction to Enthalpy 0.281519 Eh
Thermal correction to Gibbs Free Energy 0.233338 Eh
Sum of electronic and zero-point Energies -692.342280 Eh
Sum of electronic and thermal Energies -692.331401 Eh
Sum of electronic and thermal Enthalpies -692.330457 Eh
Sum of electronic and thermal Free Energies -692.378637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -6.1347 -0.0003 6.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3446 -108.2662 -93.8105 -0.0015 -0.0314 -0.0007

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