GENERAL INFO

Title: 000227408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143224
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: -593.272659252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2691 -2.1112 -1.1845 4.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1632 -88.8888 -74.5336 9.1578 -1.7802 -3.7828

JOB |

Energies

Energy Value Units
SCF Done: -593.272543038 Eh
Zero-point correction 0.212254 Eh
Thermal correction to Energy 0.224977 Eh
Thermal correction to Enthalpy 0.225921 Eh
Thermal correction to Gibbs Free Energy 0.172351 Eh
Sum of electronic and zero-point Energies -593.060289 Eh
Sum of electronic and thermal Energies -593.047566 Eh
Sum of electronic and thermal Enthalpies -593.046622 Eh
Sum of electronic and thermal Free Energies -593.100192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3517 -2.2288 0.5909 4.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0281 -90.0080 -74.6597 -9.6853 -2.2070 1.4614

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