GENERAL INFO

Title: 000019779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 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: -1321.86880687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9517 5.4850 0.9678 5.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3951 -182.0301 -145.8334 0.8669 -3.8435 6.4166

JOB |

Energies

Energy Value Units
SCF Done: -1321.86873555 Eh
Zero-point correction 0.451326 Eh
Thermal correction to Energy 0.481749 Eh
Thermal correction to Enthalpy 0.482693 Eh
Thermal correction to Gibbs Free Energy 0.386320 Eh
Sum of electronic and zero-point Energies -1321.417410 Eh
Sum of electronic and thermal Energies -1321.386987 Eh
Sum of electronic and thermal Enthalpies -1321.386043 Eh
Sum of electronic and thermal Free Energies -1321.482416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4186 4.8976 -2.4337 5.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3042 -162.4239 -165.2728 -2.1893 -3.2234 19.0138

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