GENERAL INFO

Title: 000098123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62128
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: -556.417336516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0052 5.1635 0.0114 5.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3297 -84.7410 -71.3437 6.2753 -2.1881 -1.2387

JOB |

Energies

Energy Value Units
SCF Done: -556.417361169 Eh
Zero-point correction 0.224944 Eh
Thermal correction to Energy 0.239689 Eh
Thermal correction to Enthalpy 0.240633 Eh
Thermal correction to Gibbs Free Energy 0.181822 Eh
Sum of electronic and zero-point Energies -556.192417 Eh
Sum of electronic and thermal Energies -556.177673 Eh
Sum of electronic and thermal Enthalpies -556.176728 Eh
Sum of electronic and thermal Free Energies -556.235539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8227 -5.2099 0.7601 5.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2085 -86.5183 -71.4663 -6.0246 3.1034 1.2060

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