GENERAL INFO

Title: 000034427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 O 5
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: -1139.11014884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7471 3.7879 -0.2278 6.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6614 -136.4203 -142.5959 3.1551 6.6259 -9.1955

JOB |

Energies

Energy Value Units
SCF Done: -1139.11014829 Eh
Zero-point correction 0.257300 Eh
Thermal correction to Energy 0.277411 Eh
Thermal correction to Enthalpy 0.278355 Eh
Thermal correction to Gibbs Free Energy 0.206582 Eh
Sum of electronic and zero-point Energies -1138.852849 Eh
Sum of electronic and thermal Energies -1138.832738 Eh
Sum of electronic and thermal Enthalpies -1138.831793 Eh
Sum of electronic and thermal Free Energies -1138.903567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3431 -4.2507 -0.0823 6.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4160 -134.0035 -142.1450 7.7952 -8.6533 8.3282

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