GENERAL INFO

Title: 000277125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO8
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: -1158.21412271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1236 0.3700 -0.3900 5.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2668 -129.1077 -123.6329 11.9793 8.5948 5.2802

JOB |

Energies

Energy Value Units
SCF Done: -1158.21418419 Eh
Zero-point correction 0.251900 Eh
Thermal correction to Energy 0.272782 Eh
Thermal correction to Enthalpy 0.273727 Eh
Thermal correction to Gibbs Free Energy 0.199092 Eh
Sum of electronic and zero-point Energies -1157.962284 Eh
Sum of electronic and thermal Energies -1157.941402 Eh
Sum of electronic and thermal Enthalpies -1157.940458 Eh
Sum of electronic and thermal Free Energies -1158.015092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9169 1.5338 -0.0801 5.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3923 -128.2441 -120.6035 -1.4987 5.7645 -6.1824

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