GENERAL INFO

Title: 000270215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173767
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: -745.489106790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4403 -0.6100 0.3135 3.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0443 -92.0477 -96.8060 3.9202 9.7128 7.7377

JOB |

Energies

Energy Value Units
SCF Done: -745.489106364 Eh
Zero-point correction 0.233670 Eh
Thermal correction to Energy 0.248836 Eh
Thermal correction to Enthalpy 0.249780 Eh
Thermal correction to Gibbs Free Energy 0.190205 Eh
Sum of electronic and zero-point Energies -745.255437 Eh
Sum of electronic and thermal Energies -745.240271 Eh
Sum of electronic and thermal Enthalpies -745.239327 Eh
Sum of electronic and thermal Free Energies -745.298901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4568 0.3430 0.4921 3.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9732 -86.5002 -102.9066 8.9950 -5.1717 0.0348

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