GENERAL INFO

Title: 000073804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 O 4
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: -1121.73102300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6748 -8.2657 1.2572 10.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9581 -159.7974 -141.3492 -35.0719 8.7588 -2.6974

JOB |

Energies

Energy Value Units
SCF Done: -1121.73104767 Eh
Zero-point correction 0.315073 Eh
Thermal correction to Energy 0.337334 Eh
Thermal correction to Enthalpy 0.338279 Eh
Thermal correction to Gibbs Free Energy 0.262964 Eh
Sum of electronic and zero-point Energies -1121.415975 Eh
Sum of electronic and thermal Energies -1121.393713 Eh
Sum of electronic and thermal Enthalpies -1121.392769 Eh
Sum of electronic and thermal Free Energies -1121.468084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3950 -8.4445 1.5002 10.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8240 -162.1972 -142.3689 -35.0017 7.4554 -0.0506

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