GENERAL INFO

Title: 000278945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27NO
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: -602.603988656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2023 -1.1557 0.7198 1.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7935 -90.0624 -89.7400 -8.6274 4.6095 2.1592

JOB |

Energies

Energy Value Units
SCF Done: -602.604046680 Eh
Zero-point correction 0.373487 Eh
Thermal correction to Energy 0.392697 Eh
Thermal correction to Enthalpy 0.393641 Eh
Thermal correction to Gibbs Free Energy 0.323579 Eh
Sum of electronic and zero-point Energies -602.230559 Eh
Sum of electronic and thermal Energies -602.211350 Eh
Sum of electronic and thermal Enthalpies -602.210405 Eh
Sum of electronic and thermal Free Energies -602.280468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1920 1.2200 0.6247 1.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5834 -90.5470 -89.4051 -9.1139 -3.8652 -2.1388

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