GENERAL INFO

Title: 000060500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -521.707641969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9745 -2.7773 -0.0032 2.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4773 -76.3720 -74.1656 -11.1711 -3.0744 0.2764

JOB |

Energies

Energy Value Units
SCF Done: -521.707633356 Eh
Zero-point correction 0.274841 Eh
Thermal correction to Energy 0.288317 Eh
Thermal correction to Enthalpy 0.289261 Eh
Thermal correction to Gibbs Free Energy 0.233426 Eh
Sum of electronic and zero-point Energies -521.432793 Eh
Sum of electronic and thermal Energies -521.419316 Eh
Sum of electronic and thermal Enthalpies -521.418372 Eh
Sum of electronic and thermal Free Energies -521.474207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0028 -2.7591 0.2054 2.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5097 -76.0871 -74.4678 11.0230 -3.8975 0.3637

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