GENERAL INFO

Title: 000085935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53918
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: -667.276006995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4081 0.1712 4.5373 4.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9943 -85.4662 -79.8138 -5.1377 7.3884 -4.1800

JOB |

Energies

Energy Value Units
SCF Done: -667.275964875 Eh
Zero-point correction 0.193543 Eh
Thermal correction to Energy 0.207168 Eh
Thermal correction to Enthalpy 0.208112 Eh
Thermal correction to Gibbs Free Energy 0.150733 Eh
Sum of electronic and zero-point Energies -667.082422 Eh
Sum of electronic and thermal Energies -667.068797 Eh
Sum of electronic and thermal Enthalpies -667.067853 Eh
Sum of electronic and thermal Free Energies -667.125232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0524 1.2840 4.3739 4.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4568 -81.8908 -82.5802 -7.1878 -5.3770 5.4119

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