GENERAL INFO

Title: 000221979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO
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: -522.943783611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3789 3.8323 1.4668 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1149 -81.4562 -77.3989 -0.6596 -1.2251 -3.2464

JOB |

Energies

Energy Value Units
SCF Done: -522.943767395 Eh
Zero-point correction 0.295336 Eh
Thermal correction to Energy 0.311169 Eh
Thermal correction to Enthalpy 0.312114 Eh
Thermal correction to Gibbs Free Energy 0.251332 Eh
Sum of electronic and zero-point Energies -522.648431 Eh
Sum of electronic and thermal Energies -522.632598 Eh
Sum of electronic and thermal Enthalpies -522.631654 Eh
Sum of electronic and thermal Free Energies -522.692435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1155 3.8330 1.5090 4.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0585 -81.7220 -77.5663 -0.0503 -0.9925 -3.5259

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