GENERAL INFO

Title: 000154719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -947.349573578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8035 2.2385 0.0011 3.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4644 -100.7634 -125.5949 -21.3871 -0.0063 0.0114

JOB |

Energies

Energy Value Units
SCF Done: -947.349568965 Eh
Zero-point correction 0.192399 Eh
Thermal correction to Energy 0.206312 Eh
Thermal correction to Enthalpy 0.207256 Eh
Thermal correction to Gibbs Free Energy 0.151052 Eh
Sum of electronic and zero-point Energies -947.157170 Eh
Sum of electronic and thermal Energies -947.143257 Eh
Sum of electronic and thermal Enthalpies -947.142313 Eh
Sum of electronic and thermal Free Energies -947.198517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7290 2.3289 -0.0011 3.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7468 -99.2412 -125.5947 20.7923 -0.0060 -0.0116

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