GENERAL INFO

Title: 000131124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 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: -1425.52173667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3389 3.8672 -0.6200 4.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0225 -182.5446 -177.2111 -16.4879 1.5829 1.6732

JOB |

Energies

Energy Value Units
SCF Done: -1425.52175250 Eh
Zero-point correction 0.369327 Eh
Thermal correction to Energy 0.397376 Eh
Thermal correction to Enthalpy 0.398320 Eh
Thermal correction to Gibbs Free Energy 0.305979 Eh
Sum of electronic and zero-point Energies -1425.152426 Eh
Sum of electronic and thermal Energies -1425.124377 Eh
Sum of electronic and thermal Enthalpies -1425.123433 Eh
Sum of electronic and thermal Free Energies -1425.215774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1892 -3.9633 0.0822 4.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5279 -182.1795 -176.8178 -20.8405 -0.1246 -0.1162

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