GENERAL INFO

Title: 000264631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO5
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: -895.987660448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3506 -6.0792 -0.6166 8.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4682 -115.0542 -112.8146 12.1763 -0.7555 -6.8665

JOB |

Energies

Energy Value Units
SCF Done: -895.987596693 Eh
Zero-point correction 0.256794 Eh
Thermal correction to Energy 0.273534 Eh
Thermal correction to Enthalpy 0.274478 Eh
Thermal correction to Gibbs Free Energy 0.211549 Eh
Sum of electronic and zero-point Energies -895.730803 Eh
Sum of electronic and thermal Energies -895.714063 Eh
Sum of electronic and thermal Enthalpies -895.713119 Eh
Sum of electronic and thermal Free Energies -895.776048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6893 5.2080 2.5451 8.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4476 -121.2846 -104.3960 8.7444 8.4586 1.2742

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