GENERAL INFO

Title: 000038057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -957.810187517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2012 -2.6522 0.6509 4.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6004 -144.2195 -127.1390 -9.1363 -8.1671 2.5625

JOB |

Energies

Energy Value Units
SCF Done: -957.809978052 Eh
Zero-point correction 0.367218 Eh
Thermal correction to Energy 0.386113 Eh
Thermal correction to Enthalpy 0.387058 Eh
Thermal correction to Gibbs Free Energy 0.318240 Eh
Sum of electronic and zero-point Energies -957.442760 Eh
Sum of electronic and thermal Energies -957.423865 Eh
Sum of electronic and thermal Enthalpies -957.422920 Eh
Sum of electronic and thermal Free Energies -957.491738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1343 -2.6886 0.8098 4.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6057 -142.3408 -129.5161 3.5772 -11.4452 6.4805

Report data Creative Commons License
This HTML file Creative Commons License