GENERAL INFO

Title: 000003775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1079.30391905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2958 -0.4864 2.0120 7.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2482 -130.0580 -138.8680 4.1438 10.0823 -3.1536

JOB |

Energies

Energy Value Units
SCF Done: -1079.30390775 Eh
Zero-point correction 0.514473 Eh
Thermal correction to Energy 0.541196 Eh
Thermal correction to Enthalpy 0.542140 Eh
Thermal correction to Gibbs Free Energy 0.458263 Eh
Sum of electronic and zero-point Energies -1078.789435 Eh
Sum of electronic and thermal Energies -1078.762712 Eh
Sum of electronic and thermal Enthalpies -1078.761767 Eh
Sum of electronic and thermal Free Energies -1078.845644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2088 -0.6741 -2.0233 6.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8331 -129.9493 -139.3956 0.6242 9.9373 2.8947

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