GENERAL INFO

Title: 000003918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -790.511109739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4079 -0.4346 -0.3375 1.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8035 -104.4775 -112.4699 -2.1804 -1.9600 5.2203

JOB |

Energies

Energy Value Units
SCF Done: -790.511106181 Eh
Zero-point correction 0.364268 Eh
Thermal correction to Energy 0.380620 Eh
Thermal correction to Enthalpy 0.381565 Eh
Thermal correction to Gibbs Free Energy 0.322343 Eh
Sum of electronic and zero-point Energies -790.146838 Eh
Sum of electronic and thermal Energies -790.130486 Eh
Sum of electronic and thermal Enthalpies -790.129542 Eh
Sum of electronic and thermal Free Energies -790.188763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3853 -0.4933 0.3492 1.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7553 -104.6261 -112.6068 3.1489 -2.3534 -5.0345

Report data Creative Commons License
This HTML file Creative Commons License