GENERAL INFO

Title: 000101704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -936.752745436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0761 -3.9739 -0.6564 4.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6722 -127.7846 -134.0805 5.9204 5.9011 -4.0260

JOB |

Energies

Energy Value Units
SCF Done: -936.752706050 Eh
Zero-point correction 0.356226 Eh
Thermal correction to Energy 0.376112 Eh
Thermal correction to Enthalpy 0.377056 Eh
Thermal correction to Gibbs Free Energy 0.306116 Eh
Sum of electronic and zero-point Energies -936.396480 Eh
Sum of electronic and thermal Energies -936.376594 Eh
Sum of electronic and thermal Enthalpies -936.375650 Eh
Sum of electronic and thermal Free Energies -936.446590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1529 3.8523 -1.1690 4.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0813 -126.6648 -134.7615 5.1751 -7.5073 2.9244

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