GENERAL INFO

Title: 000252839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO2
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: -555.218478292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5668 2.3338 0.0067 2.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7792 -85.0385 -70.7278 10.7789 0.0364 -0.0610

JOB |

Energies

Energy Value Units
SCF Done: -555.218473985 Eh
Zero-point correction 0.200649 Eh
Thermal correction to Energy 0.214962 Eh
Thermal correction to Enthalpy 0.215906 Eh
Thermal correction to Gibbs Free Energy 0.159637 Eh
Sum of electronic and zero-point Energies -555.017825 Eh
Sum of electronic and thermal Energies -555.003512 Eh
Sum of electronic and thermal Enthalpies -555.002568 Eh
Sum of electronic and thermal Free Energies -555.058837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4931 -2.3502 0.0025 2.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2377 -86.1043 -70.7275 -10.0700 0.0030 -0.0011

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