GENERAL INFO

Title: 000124545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 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: -971.583315012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0025 -0.0717 0.2107 7.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6460 -121.9491 -126.7852 3.6104 -1.1340 -2.6374

JOB |

Energies

Energy Value Units
SCF Done: -971.583238104 Eh
Zero-point correction 0.320365 Eh
Thermal correction to Energy 0.338944 Eh
Thermal correction to Enthalpy 0.339888 Eh
Thermal correction to Gibbs Free Energy 0.275088 Eh
Sum of electronic and zero-point Energies -971.262873 Eh
Sum of electronic and thermal Energies -971.244294 Eh
Sum of electronic and thermal Enthalpies -971.243350 Eh
Sum of electronic and thermal Free Energies -971.308150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0050 -0.1048 -0.0343 7.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9962 -120.5260 -127.9648 3.4379 -0.3215 0.1514

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