GENERAL INFO

Title: 000093358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 6
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: -1009.17645393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0640 3.6344 -0.5339 3.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4184 -117.0370 -115.0846 1.9769 -8.6859 14.3486

JOB |

Energies

Energy Value Units
SCF Done: -1009.17643245 Eh
Zero-point correction 0.264438 Eh
Thermal correction to Energy 0.285401 Eh
Thermal correction to Enthalpy 0.286345 Eh
Thermal correction to Gibbs Free Energy 0.208884 Eh
Sum of electronic and zero-point Energies -1008.911994 Eh
Sum of electronic and thermal Energies -1008.891032 Eh
Sum of electronic and thermal Enthalpies -1008.890087 Eh
Sum of electronic and thermal Free Energies -1008.967548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8201 3.6270 -0.8946 3.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2885 -113.7772 -116.8579 2.0781 -9.7194 13.7612

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