GENERAL INFO

Title: 000100984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81137
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): PBEPBE Hirshfeld nosymm
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: -972.591630624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0530 -1.6707 0.6699 1.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8397 -121.3601 -128.4589 10.4029 -4.1394 -0.9255

JOB |

Energies

Energy Value Units
SCF Done: -972.591631746 Eh
Zero-point correction 0.332393 Eh
Thermal correction to Energy 0.351116 Eh
Thermal correction to Enthalpy 0.352060 Eh
Thermal correction to Gibbs Free Energy 0.282422 Eh
Sum of electronic and zero-point Energies -972.259239 Eh
Sum of electronic and thermal Energies -972.240516 Eh
Sum of electronic and thermal Enthalpies -972.239572 Eh
Sum of electronic and thermal Free Energies -972.309209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0685 1.6663 -0.6792 1.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6441 -121.8555 -128.3074 -10.4645 4.3204 -1.0363

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