GENERAL INFO

Title: 000072141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -753.401790175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0468 -0.9311 0.2771 1.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7427 -114.3210 -108.6273 0.6368 2.1568 3.0623

JOB |

Energies

Energy Value Units
SCF Done: -753.401767512 Eh
Zero-point correction 0.359910 Eh
Thermal correction to Energy 0.378423 Eh
Thermal correction to Enthalpy 0.379367 Eh
Thermal correction to Gibbs Free Energy 0.309782 Eh
Sum of electronic and zero-point Energies -753.041858 Eh
Sum of electronic and thermal Energies -753.023344 Eh
Sum of electronic and thermal Enthalpies -753.022400 Eh
Sum of electronic and thermal Free Energies -753.091986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7788 1.1605 0.2943 1.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6052 -113.5060 -108.7338 1.8086 -1.3746 -3.5593

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