GENERAL INFO

Title: 000002000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -706.530494261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0078 -0.4049 2.8097 2.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3129 -78.8231 -91.8802 -5.8492 -0.0969 0.4710

JOB |

Energies

Energy Value Units
SCF Done: -706.530460567 Eh
Zero-point correction 0.221630 Eh
Thermal correction to Energy 0.236546 Eh
Thermal correction to Enthalpy 0.237490 Eh
Thermal correction to Gibbs Free Energy 0.177177 Eh
Sum of electronic and zero-point Energies -706.308830 Eh
Sum of electronic and thermal Energies -706.293915 Eh
Sum of electronic and thermal Enthalpies -706.292971 Eh
Sum of electronic and thermal Free Energies -706.353284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1079 -1.6359 -2.3173 2.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2502 -82.5161 -89.5551 5.5559 -2.9271 -5.0789

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