GENERAL INFO

Title: 000189875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 O 3
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: -1008.44628649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4027 1.1130 -2.0777 2.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4618 -173.9155 -122.3766 -3.9140 3.6573 2.7932

JOB |

Energies

Energy Value Units
SCF Done: -1008.44621740 Eh
Zero-point correction 0.306449 Eh
Thermal correction to Energy 0.325732 Eh
Thermal correction to Enthalpy 0.326676 Eh
Thermal correction to Gibbs Free Energy 0.258287 Eh
Sum of electronic and zero-point Energies -1008.139768 Eh
Sum of electronic and thermal Energies -1008.120485 Eh
Sum of electronic and thermal Enthalpies -1008.119541 Eh
Sum of electronic and thermal Free Energies -1008.187930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5374 -1.1088 2.0502 2.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6284 -173.8937 -122.2822 -4.7190 -3.4600 1.7611

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