GENERAL INFO

Title: 000257830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2
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: -690.972686765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2774 -2.0094 0.3357 2.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3596 -91.5003 -98.9074 -9.1724 -4.7954 -4.7555

JOB |

Energies

Energy Value Units
SCF Done: -690.972675071 Eh
Zero-point correction 0.294072 Eh
Thermal correction to Energy 0.309786 Eh
Thermal correction to Enthalpy 0.310731 Eh
Thermal correction to Gibbs Free Energy 0.249344 Eh
Sum of electronic and zero-point Energies -690.678603 Eh
Sum of electronic and thermal Energies -690.662889 Eh
Sum of electronic and thermal Enthalpies -690.661945 Eh
Sum of electronic and thermal Free Energies -690.723331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2497 -2.0392 0.0758 2.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9181 -90.7248 -100.1843 -8.1329 -5.2830 -3.9068

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