GENERAL INFO

Title: 000135863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -805.117128660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3760 -0.0198 -0.0006 4.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5585 -103.6933 -121.3697 0.0362 -0.0100 -1.8701

JOB |

Energies

Energy Value Units
SCF Done: -805.117103635 Eh
Zero-point correction 0.314340 Eh
Thermal correction to Energy 0.329413 Eh
Thermal correction to Enthalpy 0.330358 Eh
Thermal correction to Gibbs Free Energy 0.272460 Eh
Sum of electronic and zero-point Energies -804.802764 Eh
Sum of electronic and thermal Energies -804.787690 Eh
Sum of electronic and thermal Enthalpies -804.786746 Eh
Sum of electronic and thermal Free Energies -804.844644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3750 -0.0075 0.0011 4.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8872 -103.4977 -121.5654 -0.0173 -0.0013 -0.1226

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