GENERAL INFO

Title: 000034547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 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: -689.729824166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9136 0.1471 0.0118 0.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4390 -90.0579 -105.9108 0.2766 -0.5910 0.0277

JOB |

Energies

Energy Value Units
SCF Done: -689.729882160 Eh
Zero-point correction 0.267690 Eh
Thermal correction to Energy 0.283462 Eh
Thermal correction to Enthalpy 0.284406 Eh
Thermal correction to Gibbs Free Energy 0.223111 Eh
Sum of electronic and zero-point Energies -689.462192 Eh
Sum of electronic and thermal Energies -689.446420 Eh
Sum of electronic and thermal Enthalpies -689.445476 Eh
Sum of electronic and thermal Free Energies -689.506771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9016 -0.2091 0.0085 0.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5333 -90.0411 -105.9255 0.5066 -0.0190 -0.0148

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