GENERAL INFO

Title: 000050404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -594.725416253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7683 -1.2523 2.0346 2.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1548 -63.3591 -74.5073 -11.3910 2.5858 2.4696

JOB |

Energies

Energy Value Units
SCF Done: -594.725366620 Eh
Zero-point correction 0.248159 Eh
Thermal correction to Energy 0.263264 Eh
Thermal correction to Enthalpy 0.264208 Eh
Thermal correction to Gibbs Free Energy 0.202070 Eh
Sum of electronic and zero-point Energies -594.477207 Eh
Sum of electronic and thermal Energies -594.462103 Eh
Sum of electronic and thermal Enthalpies -594.461158 Eh
Sum of electronic and thermal Free Energies -594.523297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6437 1.5335 -1.9449 2.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0807 -65.2444 -74.0482 12.3660 -1.5301 4.0189

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