GENERAL INFO

Title: 000276498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O
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: -804.164602458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7991 1.9249 2.2986 4.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8287 -110.8076 -114.0446 6.6643 0.1265 -5.7637

JOB |

Energies

Energy Value Units
SCF Done: -804.164629738 Eh
Zero-point correction 0.303973 Eh
Thermal correction to Energy 0.321676 Eh
Thermal correction to Enthalpy 0.322620 Eh
Thermal correction to Gibbs Free Energy 0.256902 Eh
Sum of electronic and zero-point Energies -803.860657 Eh
Sum of electronic and thermal Energies -803.842954 Eh
Sum of electronic and thermal Enthalpies -803.842010 Eh
Sum of electronic and thermal Free Energies -803.907728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4207 1.9388 -2.6847 4.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6238 -110.0526 -113.8776 -5.0448 -1.2931 4.9145

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