GENERAL INFO

Title: 000035737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -483.659715282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1955 1.2766 -1.9436 2.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9987 -68.3081 -71.3504 -8.8415 6.3869 0.8276

JOB |

Energies

Energy Value Units
SCF Done: -483.659690311 Eh
Zero-point correction 0.270928 Eh
Thermal correction to Energy 0.283538 Eh
Thermal correction to Enthalpy 0.284482 Eh
Thermal correction to Gibbs Free Energy 0.231308 Eh
Sum of electronic and zero-point Energies -483.388762 Eh
Sum of electronic and thermal Energies -483.376152 Eh
Sum of electronic and thermal Enthalpies -483.375208 Eh
Sum of electronic and thermal Free Energies -483.428382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2016 1.2745 1.9442 2.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1539 -68.0985 -71.4849 8.7869 6.2268 -0.8528

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