GENERAL INFO

Title: 000201170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 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: -994.637953622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6880 -0.9689 -2.1786 4.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4997 -126.9684 -134.5346 7.2951 11.8060 4.0534

JOB |

Energies

Energy Value Units
SCF Done: -994.637914800 Eh
Zero-point correction 0.349208 Eh
Thermal correction to Energy 0.369749 Eh
Thermal correction to Enthalpy 0.370694 Eh
Thermal correction to Gibbs Free Energy 0.298838 Eh
Sum of electronic and zero-point Energies -994.288707 Eh
Sum of electronic and thermal Energies -994.268165 Eh
Sum of electronic and thermal Enthalpies -994.267221 Eh
Sum of electronic and thermal Free Energies -994.339077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7790 -0.4388 -2.1937 4.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6391 -128.9171 -133.8120 4.6618 12.4204 4.0993

Report data Creative Commons License
This HTML file Creative Commons License