GENERAL INFO

Title: 000044608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -707.709516914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1117 -1.7224 0.1059 2.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0034 -87.3802 -92.2184 16.5204 -1.1954 -0.7773

JOB |

Energies

Energy Value Units
SCF Done: -707.709500244 Eh
Zero-point correction 0.244434 Eh
Thermal correction to Energy 0.260228 Eh
Thermal correction to Enthalpy 0.261173 Eh
Thermal correction to Gibbs Free Energy 0.198629 Eh
Sum of electronic and zero-point Energies -707.465066 Eh
Sum of electronic and thermal Energies -707.449272 Eh
Sum of electronic and thermal Enthalpies -707.448328 Eh
Sum of electronic and thermal Free Energies -707.510871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0403 1.7697 -0.0130 2.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7871 -86.0710 -92.2884 -16.6253 0.0627 -0.0272

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