GENERAL INFO

Title: 000256627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO3
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: -592.366158644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6545 -4.0371 -0.7964 5.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1257 -78.7158 -70.0748 -8.9698 -4.1649 -0.9391

JOB |

Energies

Energy Value Units
SCF Done: -592.366135123 Eh
Zero-point correction 0.205121 Eh
Thermal correction to Energy 0.217763 Eh
Thermal correction to Enthalpy 0.218707 Eh
Thermal correction to Gibbs Free Energy 0.164877 Eh
Sum of electronic and zero-point Energies -592.161014 Eh
Sum of electronic and thermal Energies -592.148372 Eh
Sum of electronic and thermal Enthalpies -592.147428 Eh
Sum of electronic and thermal Free Energies -592.201258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9257 3.7495 0.9050 5.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9194 -77.6143 -70.2412 9.0914 4.6616 -0.9743

Report data Creative Commons License
This HTML file Creative Commons License