GENERAL INFO

Title: 000039724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -973.827482662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9640 1.5142 0.1060 1.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6911 -104.7597 -128.4801 2.7044 7.2649 -11.6181

JOB |

Energies

Energy Value Units
SCF Done: -973.827454045 Eh
Zero-point correction 0.350745 Eh
Thermal correction to Energy 0.372963 Eh
Thermal correction to Enthalpy 0.373908 Eh
Thermal correction to Gibbs Free Energy 0.297126 Eh
Sum of electronic and zero-point Energies -973.476709 Eh
Sum of electronic and thermal Energies -973.454491 Eh
Sum of electronic and thermal Enthalpies -973.453547 Eh
Sum of electronic and thermal Free Energies -973.530329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9850 1.4392 -0.4373 1.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5076 -101.3066 -132.5377 -0.9788 7.5534 5.2279

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