GENERAL INFO

Title: 000231275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140215
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: -553.112935395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9987 1.5307 -0.1172 1.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7828 -83.4728 -62.4107 -4.7487 1.5191 -0.5168

JOB |

Energies

Energy Value Units
SCF Done: -553.112931539 Eh
Zero-point correction 0.176247 Eh
Thermal correction to Energy 0.188063 Eh
Thermal correction to Enthalpy 0.189007 Eh
Thermal correction to Gibbs Free Energy 0.137224 Eh
Sum of electronic and zero-point Energies -552.936685 Eh
Sum of electronic and thermal Energies -552.924869 Eh
Sum of electronic and thermal Enthalpies -552.923924 Eh
Sum of electronic and thermal Free Energies -552.975708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9767 1.5439 0.1277 1.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7539 -83.6275 -62.4308 4.4680 1.5643 0.3289

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