GENERAL INFO

Title: 000004205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 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: -822.330308670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6292 1.3954 1.6818 2.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4428 -113.8705 -118.2495 3.0509 2.9231 -2.0930

JOB |

Energies

Energy Value Units
SCF Done: -822.330463196 Eh
Zero-point correction 0.325041 Eh
Thermal correction to Energy 0.341161 Eh
Thermal correction to Enthalpy 0.342105 Eh
Thermal correction to Gibbs Free Energy 0.282030 Eh
Sum of electronic and zero-point Energies -822.005422 Eh
Sum of electronic and thermal Energies -821.989303 Eh
Sum of electronic and thermal Enthalpies -821.988358 Eh
Sum of electronic and thermal Free Energies -822.048433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4298 1.4472 1.7013 2.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8370 -114.4586 -118.3685 2.1721 2.8693 -2.4168

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