GENERAL INFO

Title: 000066916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -690.950356661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 -2.1550 -0.0118 2.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2901 -100.1045 -91.3351 -0.0010 -2.8096 -0.1320

JOB |

Energies

Energy Value Units
SCF Done: -690.950347515 Eh
Zero-point correction 0.295075 Eh
Thermal correction to Energy 0.310962 Eh
Thermal correction to Enthalpy 0.311906 Eh
Thermal correction to Gibbs Free Energy 0.248942 Eh
Sum of electronic and zero-point Energies -690.655273 Eh
Sum of electronic and thermal Energies -690.639386 Eh
Sum of electronic and thermal Enthalpies -690.638442 Eh
Sum of electronic and thermal Free Energies -690.701406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 2.1550 0.0018 2.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2167 -100.4246 -91.4077 0.0034 3.1194 0.0737

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