GENERAL INFO

Title: 000059788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -940.519046569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3737 -0.4029 2.2130 2.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7201 -117.2661 -134.0382 -4.6706 -4.9742 -4.0993

JOB |

Energies

Energy Value Units
SCF Done: -940.519017016 Eh
Zero-point correction 0.350555 Eh
Thermal correction to Energy 0.372106 Eh
Thermal correction to Enthalpy 0.373050 Eh
Thermal correction to Gibbs Free Energy 0.296003 Eh
Sum of electronic and zero-point Energies -940.168462 Eh
Sum of electronic and thermal Energies -940.146911 Eh
Sum of electronic and thermal Enthalpies -940.145967 Eh
Sum of electronic and thermal Free Energies -940.223014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5376 0.3736 2.1843 2.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5194 -118.6002 -134.0620 2.0430 -1.1798 5.9605

Report data Creative Commons License
This HTML file Creative Commons License