GENERAL INFO

Title: 000247387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO
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: -444.399262072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6417 -0.1426 -0.9512 1.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1018 -60.8734 -66.3814 2.2823 -3.7723 4.3492

JOB |

Energies

Energy Value Units
SCF Done: -444.399206971 Eh
Zero-point correction 0.240607 Eh
Thermal correction to Energy 0.252466 Eh
Thermal correction to Enthalpy 0.253410 Eh
Thermal correction to Gibbs Free Energy 0.202189 Eh
Sum of electronic and zero-point Energies -444.158600 Eh
Sum of electronic and thermal Energies -444.146741 Eh
Sum of electronic and thermal Enthalpies -444.145797 Eh
Sum of electronic and thermal Free Energies -444.197018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5689 0.0697 -1.0741 1.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8982 -61.8219 -65.6894 2.4212 3.3943 -5.0290

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