GENERAL INFO

Title: 000146604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78628
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: -1436.12443767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8131 0.9602 0.0982 1.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4801 -170.1361 -180.4171 7.8138 7.8847 -3.5398

JOB |

Energies

Energy Value Units
SCF Done: -1436.12439939 Eh
Zero-point correction 0.486712 Eh
Thermal correction to Energy 0.517360 Eh
Thermal correction to Enthalpy 0.518304 Eh
Thermal correction to Gibbs Free Energy 0.423077 Eh
Sum of electronic and zero-point Energies -1435.637687 Eh
Sum of electronic and thermal Energies -1435.607039 Eh
Sum of electronic and thermal Enthalpies -1435.606095 Eh
Sum of electronic and thermal Free Energies -1435.701322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7684 -1.0009 0.0230 1.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8658 -171.8804 -179.3079 -8.2317 -6.8921 -4.8121

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