GENERAL INFO

Title: 000041228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -667.265010628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9629 3.5572 2.7311 6.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2748 -77.6229 -85.7683 -15.5995 -4.7707 2.2164

JOB |

Energies

Energy Value Units
SCF Done: -667.265012526 Eh
Zero-point correction 0.194590 Eh
Thermal correction to Energy 0.207257 Eh
Thermal correction to Enthalpy 0.208201 Eh
Thermal correction to Gibbs Free Energy 0.155252 Eh
Sum of electronic and zero-point Energies -667.070422 Eh
Sum of electronic and thermal Energies -667.057755 Eh
Sum of electronic and thermal Enthalpies -667.056811 Eh
Sum of electronic and thermal Free Energies -667.109761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0544 4.3606 -0.4236 6.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2990 -77.5363 -85.2353 -15.1852 6.2025 -3.0187

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