GENERAL INFO

Title: 000020464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 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: -896.538520922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5713 -1.3075 1.2630 3.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0355 -116.7850 -117.5141 -11.9355 2.1597 -0.6419

JOB |

Energies

Energy Value Units
SCF Done: -896.538461794 Eh
Zero-point correction 0.317630 Eh
Thermal correction to Energy 0.337688 Eh
Thermal correction to Enthalpy 0.338633 Eh
Thermal correction to Gibbs Free Energy 0.266332 Eh
Sum of electronic and zero-point Energies -896.220832 Eh
Sum of electronic and thermal Energies -896.200773 Eh
Sum of electronic and thermal Enthalpies -896.199829 Eh
Sum of electronic and thermal Free Energies -896.272129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4630 1.8884 -0.5358 3.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3792 -115.4724 -117.9030 12.1655 3.2844 -0.0613

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