GENERAL INFO

Title: 000221868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130425
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: -745.545165714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5284 1.6554 -1.5755 2.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9964 -94.1056 -99.9173 -0.7480 4.3638 4.4238

JOB |

Energies

Energy Value Units
SCF Done: -745.545177820 Eh
Zero-point correction 0.236870 Eh
Thermal correction to Energy 0.251510 Eh
Thermal correction to Enthalpy 0.252454 Eh
Thermal correction to Gibbs Free Energy 0.192369 Eh
Sum of electronic and zero-point Energies -745.308308 Eh
Sum of electronic and thermal Energies -745.293668 Eh
Sum of electronic and thermal Enthalpies -745.292723 Eh
Sum of electronic and thermal Free Energies -745.352809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2265 -1.5150 1.7764 2.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9887 -92.2884 -101.5977 -1.6804 -1.6650 4.6133

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