GENERAL INFO

Title: 000122226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92052
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: -994.592446259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3266 1.9128 -0.5090 5.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2875 -125.0089 -129.2606 -1.5110 -23.0290 -2.4553

JOB |

Energies

Energy Value Units
SCF Done: -994.592414491 Eh
Zero-point correction 0.345863 Eh
Thermal correction to Energy 0.367211 Eh
Thermal correction to Enthalpy 0.368156 Eh
Thermal correction to Gibbs Free Energy 0.294021 Eh
Sum of electronic and zero-point Energies -994.246552 Eh
Sum of electronic and thermal Energies -994.225203 Eh
Sum of electronic and thermal Enthalpies -994.224259 Eh
Sum of electronic and thermal Free Energies -994.298394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3801 -1.3688 1.2135 5.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9049 -128.2217 -125.3620 12.5042 19.1130 -3.3056

Report data Creative Commons License
This HTML file Creative Commons License