GENERAL INFO

Title: 000080951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 18 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: -1486.34771010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.3319 0.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4522 -205.0874 -199.6116 39.2201 0.0001 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1486.34770391 Eh
Zero-point correction 0.388631 Eh
Thermal correction to Energy 0.415684 Eh
Thermal correction to Enthalpy 0.416628 Eh
Thermal correction to Gibbs Free Energy 0.327479 Eh
Sum of electronic and zero-point Energies -1485.959073 Eh
Sum of electronic and thermal Energies -1485.932020 Eh
Sum of electronic and thermal Enthalpies -1485.931076 Eh
Sum of electronic and thermal Free Energies -1486.020225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.3319 0.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1947 -205.3454 -199.6047 38.8970 -0.0001 0.0011

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