GENERAL INFO

Title: 000018702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13461
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: -1318.40893387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9924 5.5168 1.0093 8.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6401 -180.0903 -151.0306 -6.5634 -15.9201 -3.9517

JOB |

Energies

Energy Value Units
SCF Done: -1318.40899765 Eh
Zero-point correction 0.401356 Eh
Thermal correction to Energy 0.429480 Eh
Thermal correction to Enthalpy 0.430424 Eh
Thermal correction to Gibbs Free Energy 0.340979 Eh
Sum of electronic and zero-point Energies -1318.007642 Eh
Sum of electronic and thermal Energies -1317.979518 Eh
Sum of electronic and thermal Enthalpies -1317.978574 Eh
Sum of electronic and thermal Free Energies -1318.068019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2853 -5.1298 0.9871 8.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2802 -179.2532 -152.6153 -9.6212 15.9547 1.4258

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