GENERAL INFO

Title: 000104275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -711.291158213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7554 1.9675 -1.5299 3.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1247 -96.4266 -93.8044 -9.0552 -2.0845 -0.9335

JOB |

Energies

Energy Value Units
SCF Done: -711.291148228 Eh
Zero-point correction 0.306789 Eh
Thermal correction to Energy 0.325524 Eh
Thermal correction to Enthalpy 0.326468 Eh
Thermal correction to Gibbs Free Energy 0.259032 Eh
Sum of electronic and zero-point Energies -710.984360 Eh
Sum of electronic and thermal Energies -710.965624 Eh
Sum of electronic and thermal Enthalpies -710.964680 Eh
Sum of electronic and thermal Free Energies -711.032116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7898 -1.4897 -1.9499 3.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1664 -96.9337 -93.8240 -9.4480 -0.7124 0.0531

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