GENERAL INFO

Title: 000027622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18396
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: -555.476119376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8642 0.8250 -2.1878 2.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1616 -58.4978 -67.8535 11.5856 -5.5962 -0.8173

JOB |

Energies

Energy Value Units
SCF Done: -555.476092359 Eh
Zero-point correction 0.219977 Eh
Thermal correction to Energy 0.233808 Eh
Thermal correction to Enthalpy 0.234752 Eh
Thermal correction to Gibbs Free Energy 0.176246 Eh
Sum of electronic and zero-point Energies -555.256116 Eh
Sum of electronic and thermal Energies -555.242284 Eh
Sum of electronic and thermal Enthalpies -555.241340 Eh
Sum of electronic and thermal Free Energies -555.299846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8342 0.9508 2.1620 2.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1369 -58.6275 -68.1265 -12.0408 -5.2046 0.1030

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