GENERAL INFO

Title: 000239624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153810
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: -593.326274047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8478 -2.7436 0.0001 2.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1535 -74.9445 -80.4027 -0.6693 -0.0007 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -593.326269786 Eh
Zero-point correction 0.212208 Eh
Thermal correction to Energy 0.225317 Eh
Thermal correction to Enthalpy 0.226261 Eh
Thermal correction to Gibbs Free Energy 0.171545 Eh
Sum of electronic and zero-point Energies -593.114062 Eh
Sum of electronic and thermal Energies -593.100953 Eh
Sum of electronic and thermal Enthalpies -593.100009 Eh
Sum of electronic and thermal Free Energies -593.154725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8791 2.7338 0.0001 2.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4383 -75.1344 -80.4025 -0.0307 0.0006 -0.0007

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