GENERAL INFO

Title: 000078099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -441.036091554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5245 0.7674 -0.4502 1.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4480 -62.5681 -52.2034 -8.7398 -2.3478 1.9789

JOB |

Energies

Energy Value Units
SCF Done: -441.036082261 Eh
Zero-point correction 0.190084 Eh
Thermal correction to Energy 0.200406 Eh
Thermal correction to Enthalpy 0.201350 Eh
Thermal correction to Gibbs Free Energy 0.153107 Eh
Sum of electronic and zero-point Energies -440.845999 Eh
Sum of electronic and thermal Energies -440.835677 Eh
Sum of electronic and thermal Enthalpies -440.834733 Eh
Sum of electronic and thermal Free Energies -440.882975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5110 -0.7573 0.4818 1.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8644 -62.8034 -52.4914 8.2520 1.8289 2.3324

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