GENERAL INFO

Title: 000135702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 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: -935.561006860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7480 -5.8452 1.3027 6.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7221 -124.9786 -132.2085 -8.5204 2.9958 -3.3720

JOB |

Energies

Energy Value Units
SCF Done: -935.560952603 Eh
Zero-point correction 0.331905 Eh
Thermal correction to Energy 0.351795 Eh
Thermal correction to Enthalpy 0.352739 Eh
Thermal correction to Gibbs Free Energy 0.280330 Eh
Sum of electronic and zero-point Energies -935.229047 Eh
Sum of electronic and thermal Energies -935.209157 Eh
Sum of electronic and thermal Enthalpies -935.208213 Eh
Sum of electronic and thermal Free Energies -935.280623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7225 5.9867 0.2453 6.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1373 -124.4088 -133.4183 6.8847 -0.4219 -1.0466

Report data Creative Commons License
This HTML file Creative Commons License