GENERAL INFO

Title: 000112114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -668.427679746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0695 1.2702 2.5858 3.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9392 -79.1719 -80.3779 -2.4795 12.5257 2.3115

JOB |

Energies

Energy Value Units
SCF Done: -668.427701529 Eh
Zero-point correction 0.215930 Eh
Thermal correction to Energy 0.230090 Eh
Thermal correction to Enthalpy 0.231034 Eh
Thermal correction to Gibbs Free Energy 0.171989 Eh
Sum of electronic and zero-point Energies -668.211771 Eh
Sum of electronic and thermal Energies -668.197612 Eh
Sum of electronic and thermal Enthalpies -668.196668 Eh
Sum of electronic and thermal Free Energies -668.255713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9185 -2.8931 0.4783 3.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4178 -79.2495 -83.9111 8.2536 -8.3700 2.6749

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