GENERAL INFO

Title: 000141037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1
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: -594.012562308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7730 0.0002 -2.0285 5.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2813 -74.2718 -89.7624 0.0006 11.8427 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -594.012561952 Eh
Zero-point correction 0.204450 Eh
Thermal correction to Energy 0.215897 Eh
Thermal correction to Enthalpy 0.216841 Eh
Thermal correction to Gibbs Free Energy 0.165578 Eh
Sum of electronic and zero-point Energies -593.808112 Eh
Sum of electronic and thermal Energies -593.796665 Eh
Sum of electronic and thermal Enthalpies -593.795721 Eh
Sum of electronic and thermal Free Energies -593.846984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7640 0.0029 2.0498 5.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8420 -74.2719 -89.9174 0.0135 12.1563 -0.0118

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