GENERAL INFO

Title: 000009487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6030
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: -745.036738399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0917 0.4119 -1.8673 3.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2980 -98.5131 -104.9077 -5.8324 2.3459 4.1011

JOB |

Energies

Energy Value Units
SCF Done: -745.036702262 Eh
Zero-point correction 0.288708 Eh
Thermal correction to Energy 0.305099 Eh
Thermal correction to Enthalpy 0.306043 Eh
Thermal correction to Gibbs Free Energy 0.241580 Eh
Sum of electronic and zero-point Energies -744.747994 Eh
Sum of electronic and thermal Energies -744.731603 Eh
Sum of electronic and thermal Enthalpies -744.730659 Eh
Sum of electronic and thermal Free Energies -744.795122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2455 -0.2843 -1.6123 3.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0199 -97.9676 -104.8536 -5.7998 -3.1289 -3.1913

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