GENERAL INFO

Title: 000177965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 1 O 6
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: -1436.17598558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9746 1.9026 4.2475 4.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4096 -148.4941 -191.9569 19.1042 27.6651 5.1967

JOB |

Energies

Energy Value Units
SCF Done: -1436.17600778 Eh
Zero-point correction 0.485217 Eh
Thermal correction to Energy 0.517413 Eh
Thermal correction to Enthalpy 0.518357 Eh
Thermal correction to Gibbs Free Energy 0.419094 Eh
Sum of electronic and zero-point Energies -1435.690791 Eh
Sum of electronic and thermal Energies -1435.658595 Eh
Sum of electronic and thermal Enthalpies -1435.657651 Eh
Sum of electronic and thermal Free Energies -1435.756913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7670 -2.0977 4.1977 4.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8010 -151.0210 -192.2506 20.2733 -26.2040 -1.6660

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