GENERAL INFO

Title: 000179010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 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: -744.982420059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6082 -4.3949 -4.3909 6.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2347 -112.9208 -107.3833 -11.5969 -12.3057 -3.3477

JOB |

Energies

Energy Value Units
SCF Done: -744.982393159 Eh
Zero-point correction 0.286226 Eh
Thermal correction to Energy 0.303156 Eh
Thermal correction to Enthalpy 0.304100 Eh
Thermal correction to Gibbs Free Energy 0.240664 Eh
Sum of electronic and zero-point Energies -744.696167 Eh
Sum of electronic and thermal Energies -744.679237 Eh
Sum of electronic and thermal Enthalpies -744.678293 Eh
Sum of electronic and thermal Free Energies -744.741729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1831 -4.9435 4.0249 6.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7361 -115.1067 -108.3321 12.0454 -10.7552 4.3054

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