GENERAL INFO

Title: 000234813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO
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: -788.147585274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5025 2.0510 -2.9392 3.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3967 -106.8101 -111.5162 12.6753 -11.2844 -1.7436

JOB |

Energies

Energy Value Units
SCF Done: -788.147517326 Eh
Zero-point correction 0.314338 Eh
Thermal correction to Energy 0.331679 Eh
Thermal correction to Enthalpy 0.332623 Eh
Thermal correction to Gibbs Free Energy 0.267990 Eh
Sum of electronic and zero-point Energies -787.833179 Eh
Sum of electronic and thermal Energies -787.815839 Eh
Sum of electronic and thermal Enthalpies -787.814894 Eh
Sum of electronic and thermal Free Energies -787.879528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4748 -2.3621 2.7006 3.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8555 -106.9538 -111.6590 -13.6112 9.7074 -1.2299

Report data Creative Commons License
This HTML file Creative Commons License