GENERAL INFO

Title: 000135684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1049.95860296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1165 2.7983 4.7265 6.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0320 -128.5386 -136.0569 -10.4424 -12.5901 12.9833

JOB |

Energies

Energy Value Units
SCF Done: -1049.95851720 Eh
Zero-point correction 0.363631 Eh
Thermal correction to Energy 0.385787 Eh
Thermal correction to Enthalpy 0.386731 Eh
Thermal correction to Gibbs Free Energy 0.310329 Eh
Sum of electronic and zero-point Energies -1049.594886 Eh
Sum of electronic and thermal Energies -1049.572730 Eh
Sum of electronic and thermal Enthalpies -1049.571786 Eh
Sum of electronic and thermal Free Energies -1049.648188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2972 2.7273 -0.1342 6.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0105 -111.2375 -144.6086 -3.5092 -0.9661 0.3679

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