GENERAL INFO

Title: 000222525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O4
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: -952.336203864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0308 -6.3231 -0.0011 6.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5712 -91.9940 -118.4472 0.1611 2.8452 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -952.336179542 Eh
Zero-point correction 0.280109 Eh
Thermal correction to Energy 0.300084 Eh
Thermal correction to Enthalpy 0.301028 Eh
Thermal correction to Gibbs Free Energy 0.229776 Eh
Sum of electronic and zero-point Energies -952.056070 Eh
Sum of electronic and thermal Energies -952.036096 Eh
Sum of electronic and thermal Enthalpies -952.035151 Eh
Sum of electronic and thermal Free Energies -952.106404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3238 0.0042 0.0013 6.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5685 -124.2876 -117.7306 0.0136 -0.0014 1.9755

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