GENERAL INFO

Title: 000023671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15911
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: -706.523321058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9175 -2.4419 0.7213 3.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1376 -92.3977 -90.4191 0.8613 -1.7944 3.2381

JOB |

Energies

Energy Value Units
SCF Done: -706.523348054 Eh
Zero-point correction 0.221642 Eh
Thermal correction to Energy 0.236681 Eh
Thermal correction to Enthalpy 0.237625 Eh
Thermal correction to Gibbs Free Energy 0.177708 Eh
Sum of electronic and zero-point Energies -706.301706 Eh
Sum of electronic and thermal Energies -706.286667 Eh
Sum of electronic and thermal Enthalpies -706.285723 Eh
Sum of electronic and thermal Free Energies -706.345640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9210 -2.3750 0.9096 3.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8840 -91.8322 -91.0631 1.2074 -2.1837 3.5075

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