GENERAL INFO

Title: 000138073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 2
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: -822.818503425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5891 4.5623 -0.0066 4.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9361 -110.6049 -107.1027 7.1159 3.1163 -1.0246

JOB |

Energies

Energy Value Units
SCF Done: -822.818429502 Eh
Zero-point correction 0.271057 Eh
Thermal correction to Energy 0.286859 Eh
Thermal correction to Enthalpy 0.287803 Eh
Thermal correction to Gibbs Free Energy 0.227509 Eh
Sum of electronic and zero-point Energies -822.547372 Eh
Sum of electronic and thermal Energies -822.531571 Eh
Sum of electronic and thermal Enthalpies -822.530627 Eh
Sum of electronic and thermal Free Energies -822.590921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0752 -2.9313 1.7629 4.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5302 -116.0512 -106.8983 1.4280 0.2597 -0.6171

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