GENERAL INFO

Title: 000245052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23NO
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: -524.100249840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2663 -0.4620 -2.3142 2.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7786 -76.1065 -80.0483 -5.2003 10.3478 -1.0459

JOB |

Energies

Energy Value Units
SCF Done: -524.100222753 Eh
Zero-point correction 0.317702 Eh
Thermal correction to Energy 0.334174 Eh
Thermal correction to Enthalpy 0.335118 Eh
Thermal correction to Gibbs Free Energy 0.272027 Eh
Sum of electronic and zero-point Energies -523.782521 Eh
Sum of electronic and thermal Energies -523.766049 Eh
Sum of electronic and thermal Enthalpies -523.765105 Eh
Sum of electronic and thermal Free Energies -523.828196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2982 -0.5407 2.2932 2.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9911 -75.8296 -80.1297 4.8473 10.4204 1.4435

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