GENERAL INFO

Title: 000202607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -1178.36475689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5234 -3.4010 1.1937 5.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0558 -126.0865 -146.5714 30.4141 -8.3761 -1.6347

JOB |

Energies

Energy Value Units
SCF Done: -1178.36477955 Eh
Zero-point correction 0.284958 Eh
Thermal correction to Energy 0.306778 Eh
Thermal correction to Enthalpy 0.307722 Eh
Thermal correction to Gibbs Free Energy 0.230564 Eh
Sum of electronic and zero-point Energies -1178.079822 Eh
Sum of electronic and thermal Energies -1178.058002 Eh
Sum of electronic and thermal Enthalpies -1178.057057 Eh
Sum of electronic and thermal Free Energies -1178.134215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7074 -3.3408 0.3624 5.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0500 -122.4664 -146.0723 29.2357 -1.0258 -0.8249

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