GENERAL INFO

Title: 000074175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -556.417878054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7059 -0.0737 3.8132 6.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8047 -68.4090 -78.4992 0.1321 -8.5692 0.1460

JOB |

Energies

Energy Value Units
SCF Done: -556.417866423 Eh
Zero-point correction 0.224705 Eh
Thermal correction to Energy 0.239550 Eh
Thermal correction to Enthalpy 0.240494 Eh
Thermal correction to Gibbs Free Energy 0.182321 Eh
Sum of electronic and zero-point Energies -556.193162 Eh
Sum of electronic and thermal Energies -556.178316 Eh
Sum of electronic and thermal Enthalpies -556.177372 Eh
Sum of electronic and thermal Free Energies -556.235545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5990 -0.0028 -3.9422 6.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3662 -68.4066 -79.4480 -0.0064 -9.2027 -0.0037

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