GENERAL INFO

Title: 000155602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95953
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: -634.523956076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1144 1.5589 -0.0255 1.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6600 -79.2188 -101.0706 -3.1049 -0.1107 -0.0820

JOB |

Energies

Energy Value Units
SCF Done: -634.523945213 Eh
Zero-point correction 0.255485 Eh
Thermal correction to Energy 0.269721 Eh
Thermal correction to Enthalpy 0.270665 Eh
Thermal correction to Gibbs Free Energy 0.215113 Eh
Sum of electronic and zero-point Energies -634.268461 Eh
Sum of electronic and thermal Energies -634.254224 Eh
Sum of electronic and thermal Enthalpies -634.253280 Eh
Sum of electronic and thermal Free Energies -634.308832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2035 -1.5497 0.0245 1.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2820 -79.5097 -101.0718 3.4605 -0.0051 -0.0800

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