GENERAL INFO

Title: 000104872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1316.39960894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0986 4.0996 5.8536 10.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6686 -120.7713 -159.4453 -23.2232 -6.5206 10.4780

JOB |

Energies

Energy Value Units
SCF Done: -1316.39961535 Eh
Zero-point correction 0.375250 Eh
Thermal correction to Energy 0.398670 Eh
Thermal correction to Enthalpy 0.399614 Eh
Thermal correction to Gibbs Free Energy 0.321891 Eh
Sum of electronic and zero-point Energies -1316.024365 Eh
Sum of electronic and thermal Energies -1316.000945 Eh
Sum of electronic and thermal Enthalpies -1316.000001 Eh
Sum of electronic and thermal Free Energies -1316.077724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8095 -3.9392 -5.8474 10.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7794 -120.6670 -158.6811 23.8543 5.0259 11.7296

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