GENERAL INFO

Title: 000033839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -785.937232348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1776 2.2534 -0.7755 3.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7614 -90.7933 -107.4742 -3.7045 10.6027 -0.7356

JOB |

Energies

Energy Value Units
SCF Done: -785.937252764 Eh
Zero-point correction 0.288171 Eh
Thermal correction to Energy 0.303473 Eh
Thermal correction to Enthalpy 0.304417 Eh
Thermal correction to Gibbs Free Energy 0.245296 Eh
Sum of electronic and zero-point Energies -785.649082 Eh
Sum of electronic and thermal Energies -785.633780 Eh
Sum of electronic and thermal Enthalpies -785.632836 Eh
Sum of electronic and thermal Free Energies -785.691957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3955 2.1639 0.0302 3.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0544 -91.7396 -106.5210 -5.1999 9.0907 5.1404

Report data Creative Commons License
This HTML file Creative Commons License