GENERAL INFO

Title: 000031365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -518.368422039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5220 0.2089 -1.5325 2.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9101 -58.9780 -76.8107 0.6607 -1.0447 5.5565

JOB |

Energies

Energy Value Units
SCF Done: -518.368453618 Eh
Zero-point correction 0.221703 Eh
Thermal correction to Energy 0.234700 Eh
Thermal correction to Enthalpy 0.235644 Eh
Thermal correction to Gibbs Free Energy 0.182090 Eh
Sum of electronic and zero-point Energies -518.146750 Eh
Sum of electronic and thermal Energies -518.133753 Eh
Sum of electronic and thermal Enthalpies -518.132809 Eh
Sum of electronic and thermal Free Energies -518.186363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5314 0.2946 1.5090 2.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8836 -57.4202 -78.3370 -0.1949 1.2585 -0.8298

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