GENERAL INFO

Title: 000235643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H25NO
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: -563.357592201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2917 0.3909 0.9214 1.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4588 -83.3821 -86.7739 -2.9473 -9.3575 1.9695

JOB |

Energies

Energy Value Units
SCF Done: -563.357549542 Eh
Zero-point correction 0.344772 Eh
Thermal correction to Energy 0.362775 Eh
Thermal correction to Enthalpy 0.363720 Eh
Thermal correction to Gibbs Free Energy 0.297045 Eh
Sum of electronic and zero-point Energies -563.012777 Eh
Sum of electronic and thermal Energies -562.994774 Eh
Sum of electronic and thermal Enthalpies -562.993830 Eh
Sum of electronic and thermal Free Energies -563.060504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2961 0.4253 0.8996 1.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5456 -83.1396 -86.8926 -3.2875 -9.1721 1.8967

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