GENERAL INFO

Title: 000099464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -555.449939367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7682 3.0218 -0.8374 3.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6850 -65.1750 -67.3612 7.6074 -4.3664 -1.7988

JOB |

Energies

Energy Value Units
SCF Done: -555.449940865 Eh
Zero-point correction 0.222345 Eh
Thermal correction to Energy 0.234559 Eh
Thermal correction to Enthalpy 0.235504 Eh
Thermal correction to Gibbs Free Energy 0.184997 Eh
Sum of electronic and zero-point Energies -555.227595 Eh
Sum of electronic and thermal Energies -555.215381 Eh
Sum of electronic and thermal Enthalpies -555.214437 Eh
Sum of electronic and thermal Free Energies -555.264944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8807 -2.9468 0.9817 3.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1875 -64.1952 -67.4234 -7.4411 4.5831 -1.9491

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