GENERAL INFO

Title: 000150916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -593.551952995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8784 -0.3252 1.8506 3.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4937 -70.6735 -78.7600 -1.3133 -10.7083 1.8553

JOB |

Energies

Energy Value Units
SCF Done: -593.551920569 Eh
Zero-point correction 0.225015 Eh
Thermal correction to Energy 0.239936 Eh
Thermal correction to Enthalpy 0.240880 Eh
Thermal correction to Gibbs Free Energy 0.181644 Eh
Sum of electronic and zero-point Energies -593.326905 Eh
Sum of electronic and thermal Energies -593.311985 Eh
Sum of electronic and thermal Enthalpies -593.311040 Eh
Sum of electronic and thermal Free Energies -593.370277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8584 -0.2527 -1.8929 3.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1929 -71.0187 -79.1922 0.2729 -10.8514 -1.5240

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