GENERAL INFO

Title: 000014567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9223
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: -667.198626178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8313 0.8928 0.0116 1.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1368 -77.6858 -84.1201 9.5287 -0.2665 -0.1519

JOB |

Energies

Energy Value Units
SCF Done: -667.198612635 Eh
Zero-point correction 0.191536 Eh
Thermal correction to Energy 0.205355 Eh
Thermal correction to Enthalpy 0.206299 Eh
Thermal correction to Gibbs Free Energy 0.148193 Eh
Sum of electronic and zero-point Energies -667.007077 Eh
Sum of electronic and thermal Energies -666.993258 Eh
Sum of electronic and thermal Enthalpies -666.992314 Eh
Sum of electronic and thermal Free Energies -667.050420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8122 -0.9103 -0.0014 1.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4457 -78.0564 -84.1236 9.0801 -0.0039 -0.0115

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