GENERAL INFO

Title: 000031521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 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: -858.926288553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7782 -0.9490 -1.4121 2.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3998 -91.8250 -106.6727 1.7312 -6.3693 -0.4295

JOB |

Energies

Energy Value Units
SCF Done: -858.926326951 Eh
Zero-point correction 0.256837 Eh
Thermal correction to Energy 0.274901 Eh
Thermal correction to Enthalpy 0.275845 Eh
Thermal correction to Gibbs Free Energy 0.208832 Eh
Sum of electronic and zero-point Energies -858.669490 Eh
Sum of electronic and thermal Energies -858.651426 Eh
Sum of electronic and thermal Enthalpies -858.650482 Eh
Sum of electronic and thermal Free Energies -858.717495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9123 0.6901 -1.3878 2.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7663 -91.4149 -106.8855 1.7658 5.9783 1.2006

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