GENERAL INFO

Title: 000154357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 1
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: -935.578980140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7488 -4.5768 0.8121 5.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4424 -126.0719 -127.0764 6.4999 -1.4053 -11.1628

JOB |

Energies

Energy Value Units
SCF Done: -935.578977486 Eh
Zero-point correction 0.333053 Eh
Thermal correction to Energy 0.352574 Eh
Thermal correction to Enthalpy 0.353518 Eh
Thermal correction to Gibbs Free Energy 0.283163 Eh
Sum of electronic and zero-point Energies -935.245924 Eh
Sum of electronic and thermal Energies -935.226403 Eh
Sum of electronic and thermal Enthalpies -935.225459 Eh
Sum of electronic and thermal Free Energies -935.295814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9085 4.1757 1.7162 5.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9523 -116.3350 -135.9489 -5.6872 -2.4015 -2.4296

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