GENERAL INFO

Title: 000102665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 2
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: -519.489675573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0448 -0.3588 0.9338 3.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1557 -67.5979 -69.3416 0.4624 -2.9044 -1.2458

JOB |

Energies

Energy Value Units
SCF Done: -519.489674870 Eh
Zero-point correction 0.241659 Eh
Thermal correction to Energy 0.255908 Eh
Thermal correction to Enthalpy 0.256852 Eh
Thermal correction to Gibbs Free Energy 0.198901 Eh
Sum of electronic and zero-point Energies -519.248016 Eh
Sum of electronic and thermal Energies -519.233767 Eh
Sum of electronic and thermal Enthalpies -519.232823 Eh
Sum of electronic and thermal Free Energies -519.290774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0598 -0.0824 0.9501 3.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8231 -67.6506 -69.3438 -1.1870 -2.9827 -1.6351

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