GENERAL INFO

Title: 000032348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1
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: -751.030604746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6463 -0.6911 -0.5025 1.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7463 -103.7615 -116.1057 -2.8734 -1.2872 1.4741

JOB |

Energies

Energy Value Units
SCF Done: -751.030603584 Eh
Zero-point correction 0.321031 Eh
Thermal correction to Energy 0.336085 Eh
Thermal correction to Enthalpy 0.337029 Eh
Thermal correction to Gibbs Free Energy 0.279588 Eh
Sum of electronic and zero-point Energies -750.709572 Eh
Sum of electronic and thermal Energies -750.694518 Eh
Sum of electronic and thermal Enthalpies -750.693574 Eh
Sum of electronic and thermal Free Energies -750.751016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6404 0.6913 0.5096 1.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7110 -103.7914 -116.1277 2.8835 1.2826 1.5120

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