GENERAL INFO

Title: 000127068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 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: -859.861006942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5675 2.2943 -0.7764 4.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2086 -113.0639 -109.1501 -7.0259 5.3964 2.6843

JOB |

Energies

Energy Value Units
SCF Done: -859.860977654 Eh
Zero-point correction 0.265450 Eh
Thermal correction to Energy 0.283489 Eh
Thermal correction to Enthalpy 0.284433 Eh
Thermal correction to Gibbs Free Energy 0.216506 Eh
Sum of electronic and zero-point Energies -859.595528 Eh
Sum of electronic and thermal Energies -859.577489 Eh
Sum of electronic and thermal Enthalpies -859.576545 Eh
Sum of electronic and thermal Free Energies -859.644472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6225 1.7217 -1.5844 4.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7680 -110.4312 -112.0464 -5.2946 8.6810 3.3714

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