GENERAL INFO

Title: 000293540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO2
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: -594.416157970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7988 1.3739 1.6718 3.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6001 -77.0138 -78.1495 -1.1525 3.6668 1.0393

JOB |

Energies

Energy Value Units
SCF Done: -594.416170536 Eh
Zero-point correction 0.232845 Eh
Thermal correction to Energy 0.246341 Eh
Thermal correction to Enthalpy 0.247286 Eh
Thermal correction to Gibbs Free Energy 0.191642 Eh
Sum of electronic and zero-point Energies -594.183326 Eh
Sum of electronic and thermal Energies -594.169829 Eh
Sum of electronic and thermal Enthalpies -594.168885 Eh
Sum of electronic and thermal Free Energies -594.224528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5273 2.4752 -0.0505 3.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1839 -77.3175 -78.6007 -1.1666 2.8593 1.1378

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