GENERAL INFO

Title: 000031081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 4
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: -1246.64197518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6302 0.4391 -1.1663 2.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4156 -151.9549 -162.5758 -5.8353 -0.0743 -3.9815

JOB |

Energies

Energy Value Units
SCF Done: -1246.64193653 Eh
Zero-point correction 0.452316 Eh
Thermal correction to Energy 0.477446 Eh
Thermal correction to Enthalpy 0.478390 Eh
Thermal correction to Gibbs Free Energy 0.394796 Eh
Sum of electronic and zero-point Energies -1246.189620 Eh
Sum of electronic and thermal Energies -1246.164491 Eh
Sum of electronic and thermal Enthalpies -1246.163547 Eh
Sum of electronic and thermal Free Energies -1246.247141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5628 -0.2591 -1.3040 2.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9657 -151.7333 -162.0143 -7.4633 1.8226 4.2607

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