GENERAL INFO

Title: 000036460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -705.323224925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9308 -1.0875 -4.4733 5.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4208 -80.0203 -91.6574 -7.5152 -6.1470 -1.3370

JOB |

Energies

Energy Value Units
SCF Done: -705.323215821 Eh
Zero-point correction 0.199150 Eh
Thermal correction to Energy 0.212497 Eh
Thermal correction to Enthalpy 0.213442 Eh
Thermal correction to Gibbs Free Energy 0.159187 Eh
Sum of electronic and zero-point Energies -705.124066 Eh
Sum of electronic and thermal Energies -705.110718 Eh
Sum of electronic and thermal Enthalpies -705.109774 Eh
Sum of electronic and thermal Free Energies -705.164029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8554 0.0584 -4.6500 5.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2722 -80.2897 -92.1908 -5.8726 -7.2868 1.3420

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