GENERAL INFO

Title: 000205518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N
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: -750.991985947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3493 -0.3165 -0.0216 0.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7745 -106.6280 -112.0218 1.1493 0.1071 2.3375

JOB |

Energies

Energy Value Units
SCF Done: -750.992014644 Eh
Zero-point correction 0.318602 Eh
Thermal correction to Energy 0.334658 Eh
Thermal correction to Enthalpy 0.335603 Eh
Thermal correction to Gibbs Free Energy 0.274978 Eh
Sum of electronic and zero-point Energies -750.673413 Eh
Sum of electronic and thermal Energies -750.657356 Eh
Sum of electronic and thermal Enthalpies -750.656412 Eh
Sum of electronic and thermal Free Energies -750.717037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3740 0.2869 -0.0194 0.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5515 -106.7144 -112.1063 1.3268 -0.3039 -2.2247

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