GENERAL INFO

Title: 000264618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O4
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: -949.825674683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2653 2.2419 -1.1548 11.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6062 -119.1843 -110.4675 7.8131 -4.1113 3.0218

JOB |

Energies

Energy Value Units
SCF Done: -949.825706476 Eh
Zero-point correction 0.237595 Eh
Thermal correction to Energy 0.254960 Eh
Thermal correction to Enthalpy 0.255904 Eh
Thermal correction to Gibbs Free Energy 0.188697 Eh
Sum of electronic and zero-point Energies -949.588112 Eh
Sum of electronic and thermal Energies -949.570746 Eh
Sum of electronic and thermal Enthalpies -949.569802 Eh
Sum of electronic and thermal Free Energies -949.637009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3323 -2.2004 0.0090 11.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3034 -119.5537 -109.4363 -7.4054 0.0458 0.0784

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