GENERAL INFO

Title: 000264996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO2
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: -594.393810529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8062 0.0504 -3.1127 3.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9684 -81.7485 -74.8112 -10.4770 7.7917 -5.7727

JOB |

Energies

Energy Value Units
SCF Done: -594.393794537 Eh
Zero-point correction 0.233986 Eh
Thermal correction to Energy 0.247302 Eh
Thermal correction to Enthalpy 0.248247 Eh
Thermal correction to Gibbs Free Energy 0.193512 Eh
Sum of electronic and zero-point Energies -594.159808 Eh
Sum of electronic and thermal Energies -594.146492 Eh
Sum of electronic and thermal Enthalpies -594.145548 Eh
Sum of electronic and thermal Free Energies -594.200282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9999 -0.9772 -2.8958 3.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3349 -79.0148 -77.8397 -11.5314 -4.2260 7.5229

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