GENERAL INFO

Title: 000287376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184875
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: -842.239487887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8877 2.6332 1.0386 2.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1151 -102.4144 -127.3681 -5.4715 -6.1883 -1.4118

JOB |

Energies

Energy Value Units
SCF Done: -842.239422474 Eh
Zero-point correction 0.310829 Eh
Thermal correction to Energy 0.328805 Eh
Thermal correction to Enthalpy 0.329749 Eh
Thermal correction to Gibbs Free Energy 0.264195 Eh
Sum of electronic and zero-point Energies -841.928593 Eh
Sum of electronic and thermal Energies -841.910617 Eh
Sum of electronic and thermal Enthalpies -841.909673 Eh
Sum of electronic and thermal Free Energies -841.975227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1727 2.6539 0.6145 2.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6645 -102.1650 -126.4401 -4.4288 -5.3971 -4.8242

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