GENERAL INFO

Title: 000135364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -973.573285780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1172 0.0740 0.3261 1.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7785 -126.5236 -139.3010 3.0162 -1.6554 -3.6663

JOB |

Energies

Energy Value Units
SCF Done: -973.573279761 Eh
Zero-point correction 0.336345 Eh
Thermal correction to Energy 0.357227 Eh
Thermal correction to Enthalpy 0.358171 Eh
Thermal correction to Gibbs Free Energy 0.283896 Eh
Sum of electronic and zero-point Energies -973.236935 Eh
Sum of electronic and thermal Energies -973.216053 Eh
Sum of electronic and thermal Enthalpies -973.215109 Eh
Sum of electronic and thermal Free Energies -973.289384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1142 -0.0662 0.3376 1.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5224 -126.5336 -139.3651 2.9340 1.2050 3.5742

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