GENERAL INFO

Title: 000019626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -858.200984232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6833 0.2612 -0.1243 9.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9066 -102.7386 -122.6398 9.4202 -0.2028 0.7488

JOB |

Energies

Energy Value Units
SCF Done: -858.200970801 Eh
Zero-point correction 0.294847 Eh
Thermal correction to Energy 0.313999 Eh
Thermal correction to Enthalpy 0.314944 Eh
Thermal correction to Gibbs Free Energy 0.245655 Eh
Sum of electronic and zero-point Energies -857.906124 Eh
Sum of electronic and thermal Energies -857.886971 Eh
Sum of electronic and thermal Enthalpies -857.886027 Eh
Sum of electronic and thermal Free Energies -857.955316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6875 0.0765 0.0297 9.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4638 -103.0677 -122.6786 8.8127 0.1622 -0.0992

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