GENERAL INFO

Title: 000066141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -553.107911074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9598 4.4359 0.2032 4.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1738 -64.6827 -68.8148 7.2683 -2.0873 2.7064

JOB |

Energies

Energy Value Units
SCF Done: -553.107917321 Eh
Zero-point correction 0.177330 Eh
Thermal correction to Energy 0.188558 Eh
Thermal correction to Enthalpy 0.189502 Eh
Thermal correction to Gibbs Free Energy 0.139601 Eh
Sum of electronic and zero-point Energies -552.930588 Eh
Sum of electronic and thermal Energies -552.919360 Eh
Sum of electronic and thermal Enthalpies -552.918416 Eh
Sum of electronic and thermal Free Energies -552.968316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4676 4.5182 -0.0764 4.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5688 -66.2339 -69.0573 -6.1118 -1.5649 -3.0134

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