GENERAL INFO

Title: 000207766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 O 5
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: -1393.13229921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0328 -3.9956 1.7636 4.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2833 -164.4248 -181.7812 34.9910 -5.3683 -4.7856

JOB |

Energies

Energy Value Units
SCF Done: -1393.13212832 Eh
Zero-point correction 0.460634 Eh
Thermal correction to Energy 0.490741 Eh
Thermal correction to Enthalpy 0.491685 Eh
Thermal correction to Gibbs Free Energy 0.395140 Eh
Sum of electronic and zero-point Energies -1392.671494 Eh
Sum of electronic and thermal Energies -1392.641387 Eh
Sum of electronic and thermal Enthalpies -1392.640443 Eh
Sum of electronic and thermal Free Energies -1392.736988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0271 4.1426 -1.3927 4.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0192 -164.6779 -182.2043 -35.0236 4.8124 -4.4295

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