GENERAL INFO

Title: 000032396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -634.477494046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3603 -0.3190 -0.8402 1.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7718 -88.9548 -95.9453 -0.1011 -3.3328 -7.0865

JOB |

Energies

Energy Value Units
SCF Done: -634.477443573 Eh
Zero-point correction 0.258048 Eh
Thermal correction to Energy 0.270832 Eh
Thermal correction to Enthalpy 0.271777 Eh
Thermal correction to Gibbs Free Energy 0.218466 Eh
Sum of electronic and zero-point Energies -634.219395 Eh
Sum of electronic and thermal Energies -634.206611 Eh
Sum of electronic and thermal Enthalpies -634.205667 Eh
Sum of electronic and thermal Free Energies -634.258978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3544 0.1195 0.8994 1.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1587 -84.6072 -100.2973 -1.5054 -2.9595 1.1765

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