GENERAL INFO

Title: 000088776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 3
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: -837.781415959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6296 -2.6824 0.0309 3.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1300 -127.6444 -106.8006 -1.0410 -2.7045 3.8311

JOB |

Energies

Energy Value Units
SCF Done: -837.781439231 Eh
Zero-point correction 0.249436 Eh
Thermal correction to Energy 0.265735 Eh
Thermal correction to Enthalpy 0.266679 Eh
Thermal correction to Gibbs Free Energy 0.203785 Eh
Sum of electronic and zero-point Energies -837.532003 Eh
Sum of electronic and thermal Energies -837.515704 Eh
Sum of electronic and thermal Enthalpies -837.514760 Eh
Sum of electronic and thermal Free Energies -837.577655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7544 -2.5439 -0.2299 3.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8236 -127.8197 -106.2280 1.0356 -3.0282 1.8903

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