GENERAL INFO

Title: 000111161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -519.261981668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1067 -0.0591 -0.0282 1.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4978 -68.8467 -75.6262 2.6868 -0.6448 0.4576

JOB |

Energies

Energy Value Units
SCF Done: -519.261975940 Eh
Zero-point correction 0.226609 Eh
Thermal correction to Energy 0.239687 Eh
Thermal correction to Enthalpy 0.240631 Eh
Thermal correction to Gibbs Free Energy 0.188363 Eh
Sum of electronic and zero-point Energies -519.035366 Eh
Sum of electronic and thermal Energies -519.022289 Eh
Sum of electronic and thermal Enthalpies -519.021345 Eh
Sum of electronic and thermal Free Energies -519.073613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0995 0.1400 0.0218 1.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7650 -68.4274 -75.6217 -2.8780 0.7193 0.3632

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