GENERAL INFO

Title: 000184655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135214
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: -745.545591686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4676 -0.5302 -2.0328 4.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5122 -92.0394 -97.0255 4.8481 -7.4296 2.5939

JOB |

Energies

Energy Value Units
SCF Done: -745.545597416 Eh
Zero-point correction 0.235267 Eh
Thermal correction to Energy 0.250439 Eh
Thermal correction to Enthalpy 0.251383 Eh
Thermal correction to Gibbs Free Energy 0.191800 Eh
Sum of electronic and zero-point Energies -745.310330 Eh
Sum of electronic and thermal Energies -745.295159 Eh
Sum of electronic and thermal Enthalpies -745.294215 Eh
Sum of electronic and thermal Free Energies -745.353798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5880 -0.8213 -1.6288 4.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6385 -91.0424 -98.8554 2.7556 -8.3899 1.8043

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