GENERAL INFO

Title: 000272151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N
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: -672.522953189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1736 -1.7843 -2.1105 2.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1645 -95.7243 -102.5000 -1.1935 -4.0541 3.6951

JOB |

Energies

Energy Value Units
SCF Done: -672.522912925 Eh
Zero-point correction 0.263148 Eh
Thermal correction to Energy 0.276649 Eh
Thermal correction to Enthalpy 0.277593 Eh
Thermal correction to Gibbs Free Energy 0.222045 Eh
Sum of electronic and zero-point Energies -672.259765 Eh
Sum of electronic and thermal Energies -672.246264 Eh
Sum of electronic and thermal Enthalpies -672.245320 Eh
Sum of electronic and thermal Free Energies -672.300868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0598 2.4662 -1.2577 2.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4107 -93.8549 -104.1489 -3.2287 3.0414 -0.3376

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