GENERAL INFO

Title: 000085889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 O 1
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: -522.918467347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1534 -1.6532 -0.3644 1.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3137 -83.1180 -77.5292 -0.7744 5.7223 3.7297

JOB |

Energies

Energy Value Units
SCF Done: -522.918448055 Eh
Zero-point correction 0.296561 Eh
Thermal correction to Energy 0.310909 Eh
Thermal correction to Enthalpy 0.311854 Eh
Thermal correction to Gibbs Free Energy 0.257875 Eh
Sum of electronic and zero-point Energies -522.621888 Eh
Sum of electronic and thermal Energies -522.607539 Eh
Sum of electronic and thermal Enthalpies -522.606594 Eh
Sum of electronic and thermal Free Energies -522.660573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1775 -1.6553 -0.3433 1.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0087 -83.1108 -77.9230 -0.7672 5.4279 3.7514

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