GENERAL INFO

Title: 000006751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 2
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: -1010.67381034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3926 -0.1634 0.1568 7.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8376 -121.8818 -133.1789 4.2305 -0.0665 -1.2281

JOB |

Energies

Energy Value Units
SCF Done: -1010.67381392 Eh
Zero-point correction 0.329249 Eh
Thermal correction to Energy 0.352447 Eh
Thermal correction to Enthalpy 0.353392 Eh
Thermal correction to Gibbs Free Energy 0.273911 Eh
Sum of electronic and zero-point Energies -1010.344565 Eh
Sum of electronic and thermal Energies -1010.321367 Eh
Sum of electronic and thermal Enthalpies -1010.320422 Eh
Sum of electronic and thermal Free Energies -1010.399903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3951 0.0614 -0.0395 7.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0912 -123.6843 -131.5186 4.3246 -1.4401 -4.1555

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