GENERAL INFO

Title: 000208947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123150
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: -935.596189560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0851 1.3519 -1.9397 4.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3847 -123.8746 -131.3989 10.9314 11.2647 -0.0422

JOB |

Energies

Energy Value Units
SCF Done: -935.596236137 Eh
Zero-point correction 0.333578 Eh
Thermal correction to Energy 0.352951 Eh
Thermal correction to Enthalpy 0.353895 Eh
Thermal correction to Gibbs Free Energy 0.284359 Eh
Sum of electronic and zero-point Energies -935.262658 Eh
Sum of electronic and thermal Energies -935.243285 Eh
Sum of electronic and thermal Enthalpies -935.242341 Eh
Sum of electronic and thermal Free Energies -935.311877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0631 1.4822 -1.8905 4.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3519 -125.0457 -132.2114 9.8331 9.3314 -0.8896

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