GENERAL INFO

Title: 000009701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -594.469545504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5705 0.6984 -2.9489 3.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3582 -76.7132 -76.2683 4.8016 -1.7441 -3.2451

JOB |

Energies

Energy Value Units
SCF Done: -594.469534187 Eh
Zero-point correction 0.233335 Eh
Thermal correction to Energy 0.247178 Eh
Thermal correction to Enthalpy 0.248122 Eh
Thermal correction to Gibbs Free Energy 0.192750 Eh
Sum of electronic and zero-point Energies -594.236199 Eh
Sum of electronic and thermal Energies -594.222356 Eh
Sum of electronic and thermal Enthalpies -594.221412 Eh
Sum of electronic and thermal Free Energies -594.276784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4973 -1.5442 2.6496 3.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1339 -74.7022 -77.8007 -5.1796 0.6740 -2.9966

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