GENERAL INFO

Title: 000131514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75165
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: -518.383972333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6064 -0.5547 0.7004 1.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4046 -61.6262 -68.9611 1.9072 1.3372 1.0261

JOB |

Energies

Energy Value Units
SCF Done: -518.383947998 Eh
Zero-point correction 0.223477 Eh
Thermal correction to Energy 0.235612 Eh
Thermal correction to Enthalpy 0.236556 Eh
Thermal correction to Gibbs Free Energy 0.183868 Eh
Sum of electronic and zero-point Energies -518.160471 Eh
Sum of electronic and thermal Energies -518.148336 Eh
Sum of electronic and thermal Enthalpies -518.147392 Eh
Sum of electronic and thermal Free Energies -518.200080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6247 -0.4681 -0.7215 1.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7957 -61.4625 -69.0671 -1.6668 1.1484 -0.7528

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