GENERAL INFO

Title: 000068496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 1
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: -670.400331872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3630 -3.9823 -0.3686 4.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9216 -89.4465 -99.2389 1.7300 1.5997 -1.7774

JOB |

Energies

Energy Value Units
SCF Done: -670.400330138 Eh
Zero-point correction 0.231803 Eh
Thermal correction to Energy 0.244917 Eh
Thermal correction to Enthalpy 0.245861 Eh
Thermal correction to Gibbs Free Energy 0.190731 Eh
Sum of electronic and zero-point Energies -670.168527 Eh
Sum of electronic and thermal Energies -670.155413 Eh
Sum of electronic and thermal Enthalpies -670.154469 Eh
Sum of electronic and thermal Free Energies -670.209599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3434 3.9829 0.3810 4.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8895 -89.5820 -99.2725 -2.0248 -1.5322 -1.7996

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