GENERAL INFO

Title: 000057560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 1
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: -764.877413182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3785 1.9947 -0.0669 2.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2930 -103.6272 -110.3799 -0.3820 2.2768 1.6763

JOB |

Energies

Energy Value Units
SCF Done: -764.877377707 Eh
Zero-point correction 0.276372 Eh
Thermal correction to Energy 0.292338 Eh
Thermal correction to Enthalpy 0.293282 Eh
Thermal correction to Gibbs Free Energy 0.229994 Eh
Sum of electronic and zero-point Energies -764.601005 Eh
Sum of electronic and thermal Energies -764.585040 Eh
Sum of electronic and thermal Enthalpies -764.584096 Eh
Sum of electronic and thermal Free Energies -764.647384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3541 -1.9901 0.2012 2.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1022 -104.1321 -109.9131 -1.2108 -1.8542 -2.4016

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