GENERAL INFO

Title: 000063756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -897.438374906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9814 -1.6472 -0.4165 2.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5136 -125.5503 -121.1416 -4.5535 -1.4231 -6.1406

JOB |

Energies

Energy Value Units
SCF Done: -897.438340439 Eh
Zero-point correction 0.325319 Eh
Thermal correction to Energy 0.343826 Eh
Thermal correction to Enthalpy 0.344770 Eh
Thermal correction to Gibbs Free Energy 0.276514 Eh
Sum of electronic and zero-point Energies -897.113022 Eh
Sum of electronic and thermal Energies -897.094515 Eh
Sum of electronic and thermal Enthalpies -897.093571 Eh
Sum of electronic and thermal Free Energies -897.161826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0588 -1.6050 0.0448 2.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4861 -127.4671 -118.7750 5.9523 -0.6958 4.6084

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