GENERAL INFO

Title: 000277754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO3
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: -553.090583306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8204 -0.0663 0.3320 0.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3767 -70.5441 -63.9618 13.9667 -6.4249 3.4902

JOB |

Energies

Energy Value Units
SCF Done: -553.090551565 Eh
Zero-point correction 0.176598 Eh
Thermal correction to Energy 0.188061 Eh
Thermal correction to Enthalpy 0.189005 Eh
Thermal correction to Gibbs Free Energy 0.138016 Eh
Sum of electronic and zero-point Energies -552.913954 Eh
Sum of electronic and thermal Energies -552.902490 Eh
Sum of electronic and thermal Enthalpies -552.901546 Eh
Sum of electronic and thermal Free Energies -552.952535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8420 0.1601 0.2298 0.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7045 -70.8972 -62.3698 15.4410 0.1379 0.9005

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