GENERAL INFO

Title: 000196941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 1 O 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: -1060.46140324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4901 -3.1763 -1.0172 4.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5544 -153.0877 -156.6083 4.6223 -26.2550 -1.8028

JOB |

Energies

Energy Value Units
SCF Done: -1060.46144433 Eh
Zero-point correction 0.470439 Eh
Thermal correction to Energy 0.493155 Eh
Thermal correction to Enthalpy 0.494099 Eh
Thermal correction to Gibbs Free Energy 0.419656 Eh
Sum of electronic and zero-point Energies -1059.991005 Eh
Sum of electronic and thermal Energies -1059.968290 Eh
Sum of electronic and thermal Enthalpies -1059.967345 Eh
Sum of electronic and thermal Free Energies -1060.041788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5007 3.1291 1.1218 4.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6596 -152.9750 -156.9874 -5.9446 26.3148 -1.6500

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