GENERAL INFO

Title: 000112974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1049.11139419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1485 -3.2510 1.1570 8.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
66.9612 -117.8201 -137.8378 -1.7833 -5.0904 -3.7780

JOB |

Energies

Energy Value Units
SCF Done: -1049.11142474 Eh
Zero-point correction 0.353142 Eh
Thermal correction to Energy 0.376089 Eh
Thermal correction to Enthalpy 0.377033 Eh
Thermal correction to Gibbs Free Energy 0.298172 Eh
Sum of electronic and zero-point Energies -1048.758282 Eh
Sum of electronic and thermal Energies -1048.735336 Eh
Sum of electronic and thermal Enthalpies -1048.734392 Eh
Sum of electronic and thermal Free Energies -1048.813253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2355 3.4418 0.6148 8.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
67.4562 -118.7976 -136.9880 -1.3745 -4.0998 5.6002

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