GENERAL INFO

Title: 000185954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1318.38660388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1927 -1.8545 1.6173 2.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6999 -148.6021 -167.6497 12.8621 0.6178 0.6141

JOB |

Energies

Energy Value Units
SCF Done: -1318.38663402 Eh
Zero-point correction 0.403910 Eh
Thermal correction to Energy 0.429573 Eh
Thermal correction to Enthalpy 0.430517 Eh
Thermal correction to Gibbs Free Energy 0.349387 Eh
Sum of electronic and zero-point Energies -1317.982724 Eh
Sum of electronic and thermal Energies -1317.957061 Eh
Sum of electronic and thermal Enthalpies -1317.956117 Eh
Sum of electronic and thermal Free Energies -1318.037247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0276 -2.0162 1.5351 2.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6278 -151.0390 -167.6042 13.9974 0.9501 1.1823

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