GENERAL INFO

Title: 000274997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O4
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: -836.850301721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2153 4.9904 1.5568 5.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8427 -95.8000 -101.1430 -2.6499 -3.1552 -0.2967

JOB |

Energies

Energy Value Units
SCF Done: -836.850355488 Eh
Zero-point correction 0.239375 Eh
Thermal correction to Energy 0.256851 Eh
Thermal correction to Enthalpy 0.257795 Eh
Thermal correction to Gibbs Free Energy 0.190761 Eh
Sum of electronic and zero-point Energies -836.610981 Eh
Sum of electronic and thermal Energies -836.593505 Eh
Sum of electronic and thermal Enthalpies -836.592560 Eh
Sum of electronic and thermal Free Energies -836.659594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9617 -4.6737 2.4572 5.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0308 -98.2340 -102.2998 -1.3660 1.5347 0.9435

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