GENERAL INFO

Title: 000051355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -784.259697153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7024 -1.5573 1.4533 2.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7756 -109.6257 -112.0518 3.4490 1.6531 4.2881

JOB |

Energies

Energy Value Units
SCF Done: -784.259777276 Eh
Zero-point correction 0.319517 Eh
Thermal correction to Energy 0.335000 Eh
Thermal correction to Enthalpy 0.335944 Eh
Thermal correction to Gibbs Free Energy 0.277457 Eh
Sum of electronic and zero-point Energies -783.940260 Eh
Sum of electronic and thermal Energies -783.924777 Eh
Sum of electronic and thermal Enthalpies -783.923833 Eh
Sum of electronic and thermal Free Energies -783.982320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8242 -1.5008 1.4489 2.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5573 -110.1315 -112.1079 2.8373 2.2159 4.2581

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