GENERAL INFO

Title: 000279980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO2
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: -593.259392289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0993 -2.2719 2.6507 3.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5659 -71.8920 -79.1041 -7.6078 5.9627 -2.0034

JOB |

Energies

Energy Value Units
SCF Done: -593.259412217 Eh
Zero-point correction 0.211838 Eh
Thermal correction to Energy 0.224757 Eh
Thermal correction to Enthalpy 0.225701 Eh
Thermal correction to Gibbs Free Energy 0.169830 Eh
Sum of electronic and zero-point Energies -593.047574 Eh
Sum of electronic and thermal Energies -593.034656 Eh
Sum of electronic and thermal Enthalpies -593.033711 Eh
Sum of electronic and thermal Free Energies -593.089582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0965 -2.7080 -2.2035 3.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8644 -70.3768 -80.4265 7.8618 4.0459 0.2741

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