GENERAL INFO

Title: 000218076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N
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: -752.215439084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5986 -0.2515 -0.0217 4.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6835 -102.1436 -122.1424 -1.1618 -0.0823 5.4370

JOB |

Energies

Energy Value Units
SCF Done: -752.215427319 Eh
Zero-point correction 0.338663 Eh
Thermal correction to Energy 0.357138 Eh
Thermal correction to Enthalpy 0.358082 Eh
Thermal correction to Gibbs Free Energy 0.290151 Eh
Sum of electronic and zero-point Energies -751.876765 Eh
Sum of electronic and thermal Energies -751.858290 Eh
Sum of electronic and thermal Enthalpies -751.857346 Eh
Sum of electronic and thermal Free Energies -751.925276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6013 0.2097 0.0141 4.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5803 -101.8589 -122.4529 0.9358 0.0927 4.8206

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