GENERAL INFO

Title: 000116382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -631.622738066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4454 0.0548 -0.5983 2.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6307 -75.0806 -87.1548 3.7233 -11.1560 4.1800

JOB |

Energies

Energy Value Units
SCF Done: -631.622793183 Eh
Zero-point correction 0.232058 Eh
Thermal correction to Energy 0.245981 Eh
Thermal correction to Enthalpy 0.246925 Eh
Thermal correction to Gibbs Free Energy 0.192879 Eh
Sum of electronic and zero-point Energies -631.390735 Eh
Sum of electronic and thermal Energies -631.376812 Eh
Sum of electronic and thermal Enthalpies -631.375868 Eh
Sum of electronic and thermal Free Energies -631.429914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4458 0.0405 0.5974 2.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0239 -74.4956 -87.5106 -2.8360 11.3501 3.1669

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