GENERAL INFO

Title: 000107278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85233
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: -594.458550590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2146 0.4935 -1.7080 2.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8036 -77.0776 -77.7186 3.9172 -8.6156 2.1404

JOB |

Energies

Energy Value Units
SCF Done: -594.458532971 Eh
Zero-point correction 0.234456 Eh
Thermal correction to Energy 0.248212 Eh
Thermal correction to Enthalpy 0.249156 Eh
Thermal correction to Gibbs Free Energy 0.192559 Eh
Sum of electronic and zero-point Energies -594.224077 Eh
Sum of electronic and thermal Energies -594.210321 Eh
Sum of electronic and thermal Enthalpies -594.209377 Eh
Sum of electronic and thermal Free Energies -594.265974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2261 0.4391 -1.7145 2.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3068 -77.0029 -77.7261 3.4380 -8.4263 2.2022

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