GENERAL INFO

Title: 000181138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -574.365550157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0947 -3.0902 -0.2941 3.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5510 -92.4982 -83.0449 -5.0624 -0.5665 -0.5820

JOB |

Energies

Energy Value Units
SCF Done: -574.365529052 Eh
Zero-point correction 0.233360 Eh
Thermal correction to Energy 0.245517 Eh
Thermal correction to Enthalpy 0.246461 Eh
Thermal correction to Gibbs Free Energy 0.195007 Eh
Sum of electronic and zero-point Energies -574.132169 Eh
Sum of electronic and thermal Energies -574.120012 Eh
Sum of electronic and thermal Enthalpies -574.119068 Eh
Sum of electronic and thermal Free Energies -574.170522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0378 -3.1053 0.0034 3.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3642 -92.8780 -83.0202 -4.3044 0.0118 0.0353

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