GENERAL INFO

Title: 000058553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -973.840654231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2535 1.0690 2.1502 6.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5668 -122.8667 -134.8696 -7.6311 1.4617 3.1020

JOB |

Energies

Energy Value Units
SCF Done: -973.840622177 Eh
Zero-point correction 0.352616 Eh
Thermal correction to Energy 0.374341 Eh
Thermal correction to Enthalpy 0.375285 Eh
Thermal correction to Gibbs Free Energy 0.296337 Eh
Sum of electronic and zero-point Energies -973.488006 Eh
Sum of electronic and thermal Energies -973.466281 Eh
Sum of electronic and thermal Enthalpies -973.465337 Eh
Sum of electronic and thermal Free Energies -973.544285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1735 -1.4111 2.1835 6.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1058 -123.8215 -135.2067 -8.2758 -0.9898 -2.7223

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