GENERAL INFO

Title: 000154063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 1
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: -919.534485195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5193 -1.1858 -3.7202 3.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1682 -112.6285 -138.7918 -2.0710 -6.4678 6.0839

JOB |

Energies

Energy Value Units
SCF Done: -919.534487565 Eh
Zero-point correction 0.344402 Eh
Thermal correction to Energy 0.364274 Eh
Thermal correction to Enthalpy 0.365218 Eh
Thermal correction to Gibbs Free Energy 0.294123 Eh
Sum of electronic and zero-point Energies -919.190085 Eh
Sum of electronic and thermal Energies -919.170214 Eh
Sum of electronic and thermal Enthalpies -919.169270 Eh
Sum of electronic and thermal Free Energies -919.240364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6581 1.6837 -3.4998 3.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9311 -111.1387 -140.6453 -2.6856 4.8182 -2.2927

Report data Creative Commons License
This HTML file Creative Commons License