GENERAL INFO

Title: 000102961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 O 7
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: -1385.19787132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5096 3.3509 -5.8494 8.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6932 -147.9867 -153.0313 6.9285 2.2722 -10.7542

JOB |

Energies

Energy Value Units
SCF Done: -1385.19785209 Eh
Zero-point correction 0.333087 Eh
Thermal correction to Energy 0.359414 Eh
Thermal correction to Enthalpy 0.360358 Eh
Thermal correction to Gibbs Free Energy 0.268402 Eh
Sum of electronic and zero-point Energies -1384.864765 Eh
Sum of electronic and thermal Energies -1384.838438 Eh
Sum of electronic and thermal Enthalpies -1384.837494 Eh
Sum of electronic and thermal Free Energies -1384.929450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6870 4.4053 -4.9038 8.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8595 -145.3394 -156.8440 6.9152 6.2756 -9.3499

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