GENERAL INFO

Title: 000085749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 3
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: -915.250211256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9633 1.3536 -2.2400 4.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6923 -122.2102 -110.3166 5.0773 -11.4989 10.2925

JOB |

Energies

Energy Value Units
SCF Done: -915.250187452 Eh
Zero-point correction 0.285065 Eh
Thermal correction to Energy 0.303612 Eh
Thermal correction to Enthalpy 0.304557 Eh
Thermal correction to Gibbs Free Energy 0.235361 Eh
Sum of electronic and zero-point Energies -914.965123 Eh
Sum of electronic and thermal Energies -914.946575 Eh
Sum of electronic and thermal Enthalpies -914.945631 Eh
Sum of electronic and thermal Free Energies -915.014827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9817 -1.5623 -2.0648 4.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8287 -123.3096 -109.5114 5.9429 10.4742 -9.3274

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