GENERAL INFO

Title: 000272267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O7
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: -1369.09219268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7295 2.5195 1.3470 2.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6515 -168.1097 -165.0698 -1.3902 9.6804 7.3639

JOB |

Energies

Energy Value Units
SCF Done: -1369.09214668 Eh
Zero-point correction 0.346744 Eh
Thermal correction to Energy 0.370299 Eh
Thermal correction to Enthalpy 0.371243 Eh
Thermal correction to Gibbs Free Energy 0.291180 Eh
Sum of electronic and zero-point Energies -1368.745402 Eh
Sum of electronic and thermal Energies -1368.721848 Eh
Sum of electronic and thermal Enthalpies -1368.720904 Eh
Sum of electronic and thermal Free Energies -1368.800967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8801 2.4220 1.4340 2.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4777 -167.3105 -163.6658 -4.0774 11.2127 7.0404

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