GENERAL INFO

Title: 000076581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48685
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: -630.350005078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8283 -1.4701 1.3970 2.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5157 -70.0935 -78.6684 -3.4035 3.4798 -1.6068

JOB |

Energies

Energy Value Units
SCF Done: -630.350012187 Eh
Zero-point correction 0.208475 Eh
Thermal correction to Energy 0.222579 Eh
Thermal correction to Enthalpy 0.223523 Eh
Thermal correction to Gibbs Free Energy 0.167509 Eh
Sum of electronic and zero-point Energies -630.141538 Eh
Sum of electronic and thermal Energies -630.127433 Eh
Sum of electronic and thermal Enthalpies -630.126489 Eh
Sum of electronic and thermal Free Energies -630.182503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9681 -1.5009 1.2678 2.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6487 -70.7923 -78.9065 -4.0145 3.3459 -0.4656

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