GENERAL INFO

Title: 000229324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N
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: -749.867325478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8028 1.1809 -0.1491 1.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4207 -96.8699 -117.6315 1.4987 3.0667 -2.1418

JOB |

Energies

Energy Value Units
SCF Done: -749.867324761 Eh
Zero-point correction 0.295158 Eh
Thermal correction to Energy 0.310804 Eh
Thermal correction to Enthalpy 0.311748 Eh
Thermal correction to Gibbs Free Energy 0.251689 Eh
Sum of electronic and zero-point Energies -749.572167 Eh
Sum of electronic and thermal Energies -749.556521 Eh
Sum of electronic and thermal Enthalpies -749.555577 Eh
Sum of electronic and thermal Free Energies -749.615636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8103 -1.1660 0.2122 1.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4488 -97.0966 -117.4610 -1.5731 -2.8093 -3.1314

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