GENERAL INFO

Title: 000052965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 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: -788.101251083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1396 1.1902 -1.4943 2.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6473 -108.8494 -114.5035 -3.4683 -0.7874 -5.2219

JOB |

Energies

Energy Value Units
SCF Done: -788.101279223 Eh
Zero-point correction 0.316029 Eh
Thermal correction to Energy 0.333073 Eh
Thermal correction to Enthalpy 0.334017 Eh
Thermal correction to Gibbs Free Energy 0.271047 Eh
Sum of electronic and zero-point Energies -787.785250 Eh
Sum of electronic and thermal Energies -787.768206 Eh
Sum of electronic and thermal Enthalpies -787.767262 Eh
Sum of electronic and thermal Free Energies -787.830232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9443 -1.7130 1.0588 2.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3720 -105.8422 -117.0934 4.7185 1.0516 -2.3464

Report data Creative Commons License
This HTML file Creative Commons License