GENERAL INFO

Title: 000075591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48932
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: -690.968969144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0160 2.1255 -0.0053 2.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8643 -93.8954 -99.1227 -0.1868 4.8109 -0.0478

JOB |

Energies

Energy Value Units
SCF Done: -690.968961567 Eh
Zero-point correction 0.293257 Eh
Thermal correction to Energy 0.309849 Eh
Thermal correction to Enthalpy 0.310793 Eh
Thermal correction to Gibbs Free Energy 0.249766 Eh
Sum of electronic and zero-point Energies -690.675705 Eh
Sum of electronic and thermal Energies -690.659113 Eh
Sum of electronic and thermal Enthalpies -690.658169 Eh
Sum of electronic and thermal Free Energies -690.719196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -2.1255 0.0024 2.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6256 -93.8018 -99.3606 0.0207 -4.0461 -0.0056

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