GENERAL INFO

Title: 000238351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO2
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: -745.496707924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6668 -1.2543 0.1765 3.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8476 -93.0251 -112.6064 -2.0159 4.0066 -4.0967

JOB |

Energies

Energy Value Units
SCF Done: -745.496659581 Eh
Zero-point correction 0.235099 Eh
Thermal correction to Energy 0.250050 Eh
Thermal correction to Enthalpy 0.250994 Eh
Thermal correction to Gibbs Free Energy 0.190522 Eh
Sum of electronic and zero-point Energies -745.261561 Eh
Sum of electronic and thermal Energies -745.246610 Eh
Sum of electronic and thermal Enthalpies -745.245665 Eh
Sum of electronic and thermal Free Energies -745.306137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7540 0.0660 0.9761 3.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4556 -113.4746 -92.4667 3.3985 -1.6301 -1.5175

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