GENERAL INFO

Title: 000025648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -592.310504532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1122 -1.8207 -1.3987 3.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5756 -74.3198 -75.9376 -2.5219 -5.1840 -0.4793

JOB |

Energies

Energy Value Units
SCF Done: -592.310543120 Eh
Zero-point correction 0.204129 Eh
Thermal correction to Energy 0.216891 Eh
Thermal correction to Enthalpy 0.217835 Eh
Thermal correction to Gibbs Free Energy 0.164478 Eh
Sum of electronic and zero-point Energies -592.106414 Eh
Sum of electronic and thermal Energies -592.093652 Eh
Sum of electronic and thermal Enthalpies -592.092708 Eh
Sum of electronic and thermal Free Energies -592.146065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1524 -1.2211 -1.8998 3.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4423 -74.5621 -76.3960 -2.7980 -5.0915 -0.1303

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