GENERAL INFO

Title: 000126750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65274
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: -706.497271917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7989 -0.0111 1.0123 1.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3667 -103.5941 -86.9445 6.4212 4.9030 -1.4791

JOB |

Energies

Energy Value Units
SCF Done: -706.497273692 Eh
Zero-point correction 0.221544 Eh
Thermal correction to Energy 0.236045 Eh
Thermal correction to Enthalpy 0.236989 Eh
Thermal correction to Gibbs Free Energy 0.179740 Eh
Sum of electronic and zero-point Energies -706.275729 Eh
Sum of electronic and thermal Energies -706.261228 Eh
Sum of electronic and thermal Enthalpies -706.260284 Eh
Sum of electronic and thermal Free Energies -706.317534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7890 -0.0053 1.0201 1.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4489 -103.4707 -86.9033 6.8075 4.6470 -1.1447

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