GENERAL INFO

Title: 000248492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO3
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: -673.166371225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8498 0.0016 0.4984 1.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6202 -84.0116 -83.7200 -2.2690 4.5474 -3.5261

JOB |

Energies

Energy Value Units
SCF Done: -673.166339742 Eh
Zero-point correction 0.305710 Eh
Thermal correction to Energy 0.321990 Eh
Thermal correction to Enthalpy 0.322935 Eh
Thermal correction to Gibbs Free Energy 0.260324 Eh
Sum of electronic and zero-point Energies -672.860630 Eh
Sum of electronic and thermal Energies -672.844349 Eh
Sum of electronic and thermal Enthalpies -672.843405 Eh
Sum of electronic and thermal Free Energies -672.906015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8460 -0.0512 -0.5082 1.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6305 -85.7111 -82.2567 1.5081 -5.2643 -2.8438

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