GENERAL INFO

Title: 000295412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189875
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: -673.130825207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2382 1.0965 1.0969 1.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6206 -96.5924 -83.6431 -12.7278 3.1279 2.8096

JOB |

Energies

Energy Value Units
SCF Done: -673.130823829 Eh
Zero-point correction 0.302162 Eh
Thermal correction to Energy 0.320416 Eh
Thermal correction to Enthalpy 0.321360 Eh
Thermal correction to Gibbs Free Energy 0.252223 Eh
Sum of electronic and zero-point Energies -672.828662 Eh
Sum of electronic and thermal Energies -672.810408 Eh
Sum of electronic and thermal Enthalpies -672.809464 Eh
Sum of electronic and thermal Free Energies -672.878600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2369 -1.0998 1.0951 1.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0006 -96.4283 -83.6455 -12.9017 -3.1684 -2.8536

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