GENERAL INFO

Title: 000003125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2127
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: -668.446896960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2088 -0.1946 1.2751 1.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9851 -71.9427 -87.1843 10.1995 -5.4318 3.5375

JOB |

Energies

Energy Value Units
SCF Done: -668.446882578 Eh
Zero-point correction 0.214968 Eh
Thermal correction to Energy 0.229093 Eh
Thermal correction to Enthalpy 0.230037 Eh
Thermal correction to Gibbs Free Energy 0.174125 Eh
Sum of electronic and zero-point Energies -668.231915 Eh
Sum of electronic and thermal Energies -668.217790 Eh
Sum of electronic and thermal Enthalpies -668.216845 Eh
Sum of electronic and thermal Free Energies -668.272757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2714 -0.3114 1.1882 1.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6783 -71.1845 -87.5113 9.7159 -4.5749 4.5475

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