GENERAL INFO

Title: 000258216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2
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: -707.500373544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2074 2.3894 -0.0004 2.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8451 -88.3733 -98.6206 6.3393 0.0012 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -707.500380205 Eh
Zero-point correction 0.231039 Eh
Thermal correction to Energy 0.245287 Eh
Thermal correction to Enthalpy 0.246231 Eh
Thermal correction to Gibbs Free Energy 0.188548 Eh
Sum of electronic and zero-point Energies -707.269341 Eh
Sum of electronic and thermal Energies -707.255093 Eh
Sum of electronic and thermal Enthalpies -707.254149 Eh
Sum of electronic and thermal Free Energies -707.311832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2782 -2.3822 0.0004 2.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6051 -88.7863 -98.6206 -5.3725 -0.0013 0.0026

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