GENERAL INFO

Title: 000273912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O2
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: -957.762414752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9363 -2.5486 1.6600 3.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3245 -112.7720 -137.6277 3.3425 2.2916 1.7788

JOB |

Energies

Energy Value Units
SCF Done: -957.762416653 Eh
Zero-point correction 0.364425 Eh
Thermal correction to Energy 0.384816 Eh
Thermal correction to Enthalpy 0.385760 Eh
Thermal correction to Gibbs Free Energy 0.314341 Eh
Sum of electronic and zero-point Energies -957.397992 Eh
Sum of electronic and thermal Energies -957.377600 Eh
Sum of electronic and thermal Enthalpies -957.376656 Eh
Sum of electronic and thermal Free Energies -957.448075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9924 -1.6937 -1.8127 3.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3564 -111.7104 -137.3153 2.4995 1.7456 -2.6725

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