GENERAL INFO

Title: 000275337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O2
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: -972.559524296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0601 2.3328 -3.8731 4.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3161 -130.7246 -131.8341 -0.8408 6.8197 3.4265

JOB |

Energies

Energy Value Units
SCF Done: -972.559474916 Eh
Zero-point correction 0.328087 Eh
Thermal correction to Energy 0.348990 Eh
Thermal correction to Enthalpy 0.349934 Eh
Thermal correction to Gibbs Free Energy 0.275133 Eh
Sum of electronic and zero-point Energies -972.231388 Eh
Sum of electronic and thermal Energies -972.210485 Eh
Sum of electronic and thermal Enthalpies -972.209541 Eh
Sum of electronic and thermal Free Energies -972.284342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5657 1.4505 4.2453 4.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8861 -128.1706 -130.8047 0.3423 -10.4057 -1.2353

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