GENERAL INFO

Title: 000223432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO2
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: -637.343394295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3701 1.0768 -2.8822 5.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6310 -88.8112 -86.8660 4.1549 -8.1453 -0.9498

JOB |

Energies

Energy Value Units
SCF Done: -637.343397671 Eh
Zero-point correction 0.327607 Eh
Thermal correction to Energy 0.345741 Eh
Thermal correction to Enthalpy 0.346685 Eh
Thermal correction to Gibbs Free Energy 0.277862 Eh
Sum of electronic and zero-point Energies -637.015790 Eh
Sum of electronic and thermal Energies -636.997657 Eh
Sum of electronic and thermal Enthalpies -636.996712 Eh
Sum of electronic and thermal Free Energies -637.065536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3348 -0.8389 3.0116 5.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8487 -88.8515 -87.2500 -3.3258 9.1620 -0.8444

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