GENERAL INFO

Title: 000132845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -766.262880250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3311 -4.6436 -0.3662 4.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8542 -64.4511 -107.2905 -2.5491 2.0300 9.1314

JOB |

Energies

Energy Value Units
SCF Done: -766.262969088 Eh
Zero-point correction 0.298894 Eh
Thermal correction to Energy 0.314587 Eh
Thermal correction to Enthalpy 0.315531 Eh
Thermal correction to Gibbs Free Energy 0.255636 Eh
Sum of electronic and zero-point Energies -765.964075 Eh
Sum of electronic and thermal Energies -765.948382 Eh
Sum of electronic and thermal Enthalpies -765.947438 Eh
Sum of electronic and thermal Free Energies -766.007333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8641 4.5730 0.2079 4.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1143 -62.7906 -109.0561 -1.8455 -1.4405 -3.0070

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