GENERAL INFO

Title: 000026611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -441.424970827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7111 -0.9609 0.8752 4.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.1794 -46.8027 -51.9374 0.2072 2.6283 0.6063

JOB |

Energies

Energy Value Units
SCF Done: -441.424976346 Eh
Zero-point correction 0.201545 Eh
Thermal correction to Energy 0.212884 Eh
Thermal correction to Enthalpy 0.213828 Eh
Thermal correction to Gibbs Free Energy 0.164728 Eh
Sum of electronic and zero-point Energies -441.223431 Eh
Sum of electronic and thermal Energies -441.212093 Eh
Sum of electronic and thermal Enthalpies -441.211149 Eh
Sum of electronic and thermal Free Energies -441.260248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4628 -1.7961 0.0005 4.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2871 -51.9066 -46.8797 -0.0351 0.0046 -0.0038

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