GENERAL INFO

Title: 000112444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88068
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: -519.321907309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5933 0.7831 1.1490 2.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4493 -69.8718 -72.9911 -6.6076 -2.9518 1.7916

JOB |

Energies

Energy Value Units
SCF Done: -519.321923983 Eh
Zero-point correction 0.229852 Eh
Thermal correction to Energy 0.242503 Eh
Thermal correction to Enthalpy 0.243447 Eh
Thermal correction to Gibbs Free Energy 0.188093 Eh
Sum of electronic and zero-point Energies -519.092072 Eh
Sum of electronic and thermal Energies -519.079421 Eh
Sum of electronic and thermal Enthalpies -519.078477 Eh
Sum of electronic and thermal Free Energies -519.133831 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7026 -1.1922 0.3897 2.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5698 -68.2973 -73.8798 -7.3551 -0.3988 0.0664

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