GENERAL INFO

Title: 000034386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 N 2 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: -1255.46761473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2564 5.4989 -0.3740 5.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4361 -165.7683 -160.5629 16.3939 -3.0465 6.1970

JOB |

Energies

Energy Value Units
SCF Done: -1255.46759074 Eh
Zero-point correction 0.305617 Eh
Thermal correction to Energy 0.327848 Eh
Thermal correction to Enthalpy 0.328792 Eh
Thermal correction to Gibbs Free Energy 0.250999 Eh
Sum of electronic and zero-point Energies -1255.161974 Eh
Sum of electronic and thermal Energies -1255.139743 Eh
Sum of electronic and thermal Enthalpies -1255.138798 Eh
Sum of electronic and thermal Free Energies -1255.216592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0920 -5.2809 -1.6959 5.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6345 -167.4624 -157.0953 -18.1947 -3.2363 2.8234

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