GENERAL INFO

Title: 000099858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -914.314934466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9332 -1.1958 2.3419 3.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2526 -123.1929 -108.7636 -8.7656 1.5357 -4.8911

JOB |

Energies

Energy Value Units
SCF Done: -914.314976595 Eh
Zero-point correction 0.281399 Eh
Thermal correction to Energy 0.297806 Eh
Thermal correction to Enthalpy 0.298750 Eh
Thermal correction to Gibbs Free Energy 0.236788 Eh
Sum of electronic and zero-point Energies -914.033577 Eh
Sum of electronic and thermal Energies -914.017171 Eh
Sum of electronic and thermal Enthalpies -914.016227 Eh
Sum of electronic and thermal Free Energies -914.078189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9074 1.4761 -2.2098 3.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1992 -122.3678 -109.9428 8.7461 -0.9087 -6.2161

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