GENERAL INFO

Title: 000191412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1010.59804559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0850 1.6390 2.1388 3.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8881 -117.8270 -145.9591 6.1868 0.0691 -9.0756

JOB |

Energies

Energy Value Units
SCF Done: -1010.59805072 Eh
Zero-point correction 0.335593 Eh
Thermal correction to Energy 0.356238 Eh
Thermal correction to Enthalpy 0.357182 Eh
Thermal correction to Gibbs Free Energy 0.286095 Eh
Sum of electronic and zero-point Energies -1010.262458 Eh
Sum of electronic and thermal Energies -1010.241812 Eh
Sum of electronic and thermal Enthalpies -1010.240868 Eh
Sum of electronic and thermal Free Energies -1010.311955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3425 -0.9649 -2.2776 3.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3177 -114.6204 -147.0834 -4.8223 -1.3777 -6.8088

Report data Creative Commons License
This HTML file Creative Commons License