GENERAL INFO

Title: 000111333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1424.45039077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6893 -3.5270 -2.8336 7.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6633 -188.8471 -155.9709 -14.9619 -16.5790 -1.9031

JOB |

Energies

Energy Value Units
SCF Done: -1424.45035688 Eh
Zero-point correction 0.361267 Eh
Thermal correction to Energy 0.388925 Eh
Thermal correction to Enthalpy 0.389869 Eh
Thermal correction to Gibbs Free Energy 0.294073 Eh
Sum of electronic and zero-point Energies -1424.089090 Eh
Sum of electronic and thermal Energies -1424.061432 Eh
Sum of electronic and thermal Enthalpies -1424.060488 Eh
Sum of electronic and thermal Free Energies -1424.156284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7355 -3.0426 3.2683 7.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1656 -184.3236 -160.9015 9.8259 -23.4961 8.2387

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