GENERAL INFO

Title: 000251320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155109
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: -745.482850900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5449 -2.9535 -0.5375 3.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5489 -91.8065 -103.8360 -3.7639 -0.6784 -0.9156

JOB |

Energies

Energy Value Units
SCF Done: -745.482843505 Eh
Zero-point correction 0.234389 Eh
Thermal correction to Energy 0.248612 Eh
Thermal correction to Enthalpy 0.249556 Eh
Thermal correction to Gibbs Free Energy 0.191866 Eh
Sum of electronic and zero-point Energies -745.248455 Eh
Sum of electronic and thermal Energies -745.234232 Eh
Sum of electronic and thermal Enthalpies -745.233288 Eh
Sum of electronic and thermal Free Energies -745.290977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5652 2.9544 0.4247 3.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7389 -92.0920 -103.7397 4.1130 0.3730 -1.4532

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