GENERAL INFO

Title: 000113727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 O 3
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: -1227.97897734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3292 -1.3287 0.1334 3.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8236 -181.1641 -157.3860 16.4452 13.2473 -2.5968

JOB |

Energies

Energy Value Units
SCF Done: -1227.97898665 Eh
Zero-point correction 0.484709 Eh
Thermal correction to Energy 0.512977 Eh
Thermal correction to Enthalpy 0.513921 Eh
Thermal correction to Gibbs Free Energy 0.422344 Eh
Sum of electronic and zero-point Energies -1227.494278 Eh
Sum of electronic and thermal Energies -1227.466010 Eh
Sum of electronic and thermal Enthalpies -1227.465065 Eh
Sum of electronic and thermal Free Energies -1227.556643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3288 1.3269 0.1591 3.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1556 -181.4618 -157.2836 17.0067 -12.9576 2.1645

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