GENERAL INFO

Title: 000034550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28076
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: -689.726343252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7713 0.1976 -0.0850 0.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4830 -90.8622 -106.0069 -0.2167 1.0164 0.3882

JOB |

Energies

Energy Value Units
SCF Done: -689.726359282 Eh
Zero-point correction 0.268117 Eh
Thermal correction to Energy 0.284412 Eh
Thermal correction to Enthalpy 0.285357 Eh
Thermal correction to Gibbs Free Energy 0.222244 Eh
Sum of electronic and zero-point Energies -689.458242 Eh
Sum of electronic and thermal Energies -689.441947 Eh
Sum of electronic and thermal Enthalpies -689.441003 Eh
Sum of electronic and thermal Free Energies -689.504116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7801 0.1662 0.0715 0.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5387 -90.8417 -106.0472 -0.2712 0.3907 -0.0709

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