GENERAL INFO

Title: 000031632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -649.733375570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4438 -1.0797 -0.0512 2.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5816 -59.4574 -97.7120 4.6821 -0.0525 0.6410

JOB |

Energies

Energy Value Units
SCF Done: -649.733366319 Eh
Zero-point correction 0.236979 Eh
Thermal correction to Energy 0.249834 Eh
Thermal correction to Enthalpy 0.250778 Eh
Thermal correction to Gibbs Free Energy 0.197741 Eh
Sum of electronic and zero-point Energies -649.496387 Eh
Sum of electronic and thermal Energies -649.483532 Eh
Sum of electronic and thermal Enthalpies -649.482588 Eh
Sum of electronic and thermal Free Energies -649.535625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1705 0.9161 -0.0374 2.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6259 -59.7414 -97.7153 4.0470 0.0554 -0.5374

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