GENERAL INFO

Title: 000131985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 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: -669.616828505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3949 -1.3098 0.1928 2.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7476 -70.8886 -85.1069 -4.2801 0.6295 2.6023

JOB |

Energies

Energy Value Units
SCF Done: -669.616797755 Eh
Zero-point correction 0.236701 Eh
Thermal correction to Energy 0.251835 Eh
Thermal correction to Enthalpy 0.252779 Eh
Thermal correction to Gibbs Free Energy 0.194981 Eh
Sum of electronic and zero-point Energies -669.380097 Eh
Sum of electronic and thermal Energies -669.364963 Eh
Sum of electronic and thermal Enthalpies -669.364019 Eh
Sum of electronic and thermal Free Energies -669.421817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5782 -0.7574 -0.5193 2.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2526 -72.3906 -85.3713 6.0821 2.2185 1.6900

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