GENERAL INFO

Title: 000224092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131246
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: -751.037311660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6793 0.2895 0.1438 0.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4226 -105.0022 -114.2468 -1.1964 5.1908 1.2636

JOB |

Energies

Energy Value Units
SCF Done: -751.037257364 Eh
Zero-point correction 0.320677 Eh
Thermal correction to Energy 0.335855 Eh
Thermal correction to Enthalpy 0.336799 Eh
Thermal correction to Gibbs Free Energy 0.278060 Eh
Sum of electronic and zero-point Energies -750.716580 Eh
Sum of electronic and thermal Energies -750.701403 Eh
Sum of electronic and thermal Enthalpies -750.700458 Eh
Sum of electronic and thermal Free Energies -750.759197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5623 0.4742 0.1561 0.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3948 -104.2048 -114.2515 -1.5060 5.3431 -0.0823

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