GENERAL INFO

Title: 000194319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -972.660939055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8108 -0.4231 1.7552 6.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9463 -128.5458 -124.8155 -6.8106 12.7972 1.5120

JOB |

Energies

Energy Value Units
SCF Done: -972.660931908 Eh
Zero-point correction 0.332161 Eh
Thermal correction to Energy 0.352151 Eh
Thermal correction to Enthalpy 0.353096 Eh
Thermal correction to Gibbs Free Energy 0.281541 Eh
Sum of electronic and zero-point Energies -972.328771 Eh
Sum of electronic and thermal Energies -972.308780 Eh
Sum of electronic and thermal Enthalpies -972.307836 Eh
Sum of electronic and thermal Free Energies -972.379391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9064 0.0938 1.4606 6.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8442 -127.0510 -123.1374 -5.9529 -8.6320 1.1127

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