GENERAL INFO

Title: 000034545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -650.473995706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7589 -0.3210 -0.0453 0.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0074 -84.2683 -99.7743 -0.0373 -0.8782 0.5150

JOB |

Energies

Energy Value Units
SCF Done: -650.473977199 Eh
Zero-point correction 0.240733 Eh
Thermal correction to Energy 0.255535 Eh
Thermal correction to Enthalpy 0.256479 Eh
Thermal correction to Gibbs Free Energy 0.196778 Eh
Sum of electronic and zero-point Energies -650.233244 Eh
Sum of electronic and thermal Energies -650.218443 Eh
Sum of electronic and thermal Enthalpies -650.217499 Eh
Sum of electronic and thermal Free Energies -650.277199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7691 0.2918 0.0646 0.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0993 -84.2397 -99.8138 0.6685 -0.2986 0.0038

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