GENERAL INFO

Title: 000128127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -612.441173355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6958 2.3862 -2.2722 3.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9830 -80.6388 -90.1700 12.3987 -11.1593 -6.7744

JOB |

Energies

Energy Value Units
SCF Done: -612.441139274 Eh
Zero-point correction 0.236980 Eh
Thermal correction to Energy 0.250683 Eh
Thermal correction to Enthalpy 0.251627 Eh
Thermal correction to Gibbs Free Energy 0.195475 Eh
Sum of electronic and zero-point Energies -612.204159 Eh
Sum of electronic and thermal Energies -612.190456 Eh
Sum of electronic and thermal Enthalpies -612.189512 Eh
Sum of electronic and thermal Free Energies -612.245665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6001 -2.9442 -1.5819 3.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9706 -78.7505 -93.0577 15.3684 7.6867 3.1255

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