GENERAL INFO

Title: 000218196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129638
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: -751.000765532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 1.4580 -0.4109 1.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3505 -98.9442 -107.5350 4.9093 -4.2154 2.3677

JOB |

Energies

Energy Value Units
SCF Done: -751.000823649 Eh
Zero-point correction 0.318550 Eh
Thermal correction to Energy 0.334863 Eh
Thermal correction to Enthalpy 0.335807 Eh
Thermal correction to Gibbs Free Energy 0.274641 Eh
Sum of electronic and zero-point Energies -750.682274 Eh
Sum of electronic and thermal Energies -750.665961 Eh
Sum of electronic and thermal Enthalpies -750.665016 Eh
Sum of electronic and thermal Free Energies -750.726182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2489 -1.4162 -0.4774 1.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3680 -100.7578 -107.9401 6.2958 4.0552 -2.8431

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