GENERAL INFO

Title: 000285102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O
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: -578.234990825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6293 1.3269 -0.2803 2.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3707 -77.2947 -87.2066 -2.9823 2.7360 -3.5424

JOB |

Energies

Energy Value Units
SCF Done: -578.235015497 Eh
Zero-point correction 0.231488 Eh
Thermal correction to Energy 0.244015 Eh
Thermal correction to Enthalpy 0.244959 Eh
Thermal correction to Gibbs Free Energy 0.192673 Eh
Sum of electronic and zero-point Energies -578.003527 Eh
Sum of electronic and thermal Energies -577.991001 Eh
Sum of electronic and thermal Enthalpies -577.990056 Eh
Sum of electronic and thermal Free Energies -578.042342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6059 1.3835 0.0041 2.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8897 -76.3229 -88.1413 -3.4333 0.5855 -1.8834

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