GENERAL INFO

Title: 000218063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O
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: -842.250636424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8892 -3.2394 1.3750 6.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7759 -130.3510 -113.9161 -7.8092 5.2940 6.7043

JOB |

Energies

Energy Value Units
SCF Done: -842.250667970 Eh
Zero-point correction 0.310893 Eh
Thermal correction to Energy 0.328749 Eh
Thermal correction to Enthalpy 0.329693 Eh
Thermal correction to Gibbs Free Energy 0.265408 Eh
Sum of electronic and zero-point Energies -841.939775 Eh
Sum of electronic and thermal Energies -841.921919 Eh
Sum of electronic and thermal Enthalpies -841.920975 Eh
Sum of electronic and thermal Free Energies -841.985260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9755 3.1414 1.2913 6.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9072 -130.0163 -113.5571 -8.9254 -5.0596 -6.0066

Report data Creative Commons License
This HTML file Creative Commons License