GENERAL INFO

Title: 000263426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O4
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: -951.134140011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9201 -0.2619 1.1564 1.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4531 -103.7177 -115.7998 -2.0548 -6.7288 2.4357

JOB |

Energies

Energy Value Units
SCF Done: -951.134186341 Eh
Zero-point correction 0.261036 Eh
Thermal correction to Energy 0.278609 Eh
Thermal correction to Enthalpy 0.279553 Eh
Thermal correction to Gibbs Free Energy 0.215626 Eh
Sum of electronic and zero-point Energies -950.873151 Eh
Sum of electronic and thermal Energies -950.855577 Eh
Sum of electronic and thermal Enthalpies -950.854633 Eh
Sum of electronic and thermal Free Energies -950.918560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9093 0.2805 -1.1606 1.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4469 -103.8900 -115.9326 2.8062 6.6119 1.9310

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