GENERAL INFO

Title: 000000838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -630.366002767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0090 -2.7152 -4.4448 5.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4703 -75.3829 -83.8890 4.1813 0.4830 1.7520

JOB |

Energies

Energy Value Units
SCF Done: -630.366005542 Eh
Zero-point correction 0.209804 Eh
Thermal correction to Energy 0.223213 Eh
Thermal correction to Enthalpy 0.224158 Eh
Thermal correction to Gibbs Free Energy 0.169409 Eh
Sum of electronic and zero-point Energies -630.156201 Eh
Sum of electronic and thermal Energies -630.142792 Eh
Sum of electronic and thermal Enthalpies -630.141848 Eh
Sum of electronic and thermal Free Energies -630.196596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1731 -4.5918 -2.3846 5.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9128 -75.4136 -83.2737 5.0126 -0.9207 -2.8731

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