GENERAL INFO

Title: 000266764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165658
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: -593.310115377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0497 -1.0275 0.4546 2.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9259 -78.3752 -78.2007 -1.7493 3.1554 -2.1303

JOB |

Energies

Energy Value Units
SCF Done: -593.310084286 Eh
Zero-point correction 0.212208 Eh
Thermal correction to Energy 0.224997 Eh
Thermal correction to Enthalpy 0.225942 Eh
Thermal correction to Gibbs Free Energy 0.172274 Eh
Sum of electronic and zero-point Energies -593.097876 Eh
Sum of electronic and thermal Energies -593.085087 Eh
Sum of electronic and thermal Enthalpies -593.084143 Eh
Sum of electronic and thermal Free Energies -593.137811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0542 1.0323 -0.4218 2.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5613 -78.2120 -78.3326 1.6023 -3.2383 -2.1502

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