GENERAL INFO

Title: 000274945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14N2O4
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: -1217.39252606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4538 -1.2056 -1.5340 9.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0399 -146.1389 -149.9552 -9.3894 -6.8879 7.7511

JOB |

Energies

Energy Value Units
SCF Done: -1217.39252899 Eh
Zero-point correction 0.299963 Eh
Thermal correction to Energy 0.320384 Eh
Thermal correction to Enthalpy 0.321328 Eh
Thermal correction to Gibbs Free Energy 0.248501 Eh
Sum of electronic and zero-point Energies -1217.092566 Eh
Sum of electronic and thermal Energies -1217.072145 Eh
Sum of electronic and thermal Enthalpies -1217.071201 Eh
Sum of electronic and thermal Free Energies -1217.144028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4694 1.8569 0.2309 9.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3169 -139.7967 -156.0086 10.7739 -1.6206 -0.7987

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