GENERAL INFO

Title: 000013086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10283
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: -764.947510694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5251 0.8682 4.0318 6.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7376 -105.6372 -106.0508 0.3238 3.1140 1.0670

JOB |

Energies

Energy Value Units
SCF Done: -764.947506266 Eh
Zero-point correction 0.275466 Eh
Thermal correction to Energy 0.292359 Eh
Thermal correction to Enthalpy 0.293303 Eh
Thermal correction to Gibbs Free Energy 0.230654 Eh
Sum of electronic and zero-point Energies -764.672040 Eh
Sum of electronic and thermal Energies -764.655147 Eh
Sum of electronic and thermal Enthalpies -764.654203 Eh
Sum of electronic and thermal Free Energies -764.716852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5611 3.2733 -2.4426 6.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9609 -104.5791 -107.2127 -2.2963 1.2918 0.1503

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