GENERAL INFO

Title: 000099869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63177
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: -753.416551108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1452 -0.4729 -0.8123 0.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8157 -107.7612 -120.8331 -0.6406 0.7787 3.2317

JOB |

Energies

Energy Value Units
SCF Done: -753.416559067 Eh
Zero-point correction 0.361315 Eh
Thermal correction to Energy 0.379974 Eh
Thermal correction to Enthalpy 0.380918 Eh
Thermal correction to Gibbs Free Energy 0.311632 Eh
Sum of electronic and zero-point Energies -753.055244 Eh
Sum of electronic and thermal Energies -753.036586 Eh
Sum of electronic and thermal Enthalpies -753.035641 Eh
Sum of electronic and thermal Free Energies -753.104927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1660 0.4744 0.8073 0.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8556 -107.8435 -120.8163 0.6964 -1.0769 3.1005

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