GENERAL INFO

Title: 000216090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126943
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: -593.276441102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7827 -2.1110 0.7767 2.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5675 -72.5066 -77.3042 7.7514 1.9337 4.6924

JOB |

Energies

Energy Value Units
SCF Done: -593.276408976 Eh
Zero-point correction 0.212167 Eh
Thermal correction to Energy 0.224540 Eh
Thermal correction to Enthalpy 0.225485 Eh
Thermal correction to Gibbs Free Energy 0.174185 Eh
Sum of electronic and zero-point Energies -593.064242 Eh
Sum of electronic and thermal Energies -593.051869 Eh
Sum of electronic and thermal Enthalpies -593.050924 Eh
Sum of electronic and thermal Free Energies -593.102224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8627 2.1536 -0.3629 2.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4776 -72.8275 -76.9158 -8.0174 -2.5036 4.1043

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