GENERAL INFO

Title: 000072497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 1
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: -859.380190322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9810 3.6700 -0.2975 6.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3850 -126.5635 -119.8737 3.3532 3.5720 4.7240

JOB |

Energies

Energy Value Units
SCF Done: -859.380140529 Eh
Zero-point correction 0.317049 Eh
Thermal correction to Energy 0.336545 Eh
Thermal correction to Enthalpy 0.337490 Eh
Thermal correction to Gibbs Free Energy 0.267095 Eh
Sum of electronic and zero-point Energies -859.063091 Eh
Sum of electronic and thermal Energies -859.043595 Eh
Sum of electronic and thermal Enthalpies -859.042651 Eh
Sum of electronic and thermal Free Energies -859.113046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3477 -3.0770 -0.5514 6.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5288 -127.5322 -120.1689 2.5777 -4.3407 -3.8963

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