GENERAL INFO

Title: 000151352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -632.315655643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7124 -2.6155 -0.0022 3.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4657 -85.7701 -86.4741 -6.4633 1.7854 2.8618

JOB |

Energies

Energy Value Units
SCF Done: -632.315646869 Eh
Zero-point correction 0.224475 Eh
Thermal correction to Energy 0.237429 Eh
Thermal correction to Enthalpy 0.238373 Eh
Thermal correction to Gibbs Free Energy 0.184039 Eh
Sum of electronic and zero-point Energies -632.091172 Eh
Sum of electronic and thermal Energies -632.078218 Eh
Sum of electronic and thermal Enthalpies -632.077273 Eh
Sum of electronic and thermal Free Energies -632.131608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7540 2.5716 0.0125 3.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4851 -86.4245 -86.3397 5.8742 -2.0364 2.7146

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