GENERAL INFO

Title: 000288419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184172
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: -593.302897610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1547 -0.8570 0.6790 3.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9695 -75.2770 -74.7592 -4.4054 -4.2451 -1.3327

JOB |

Energies

Energy Value Units
SCF Done: -593.302905783 Eh
Zero-point correction 0.210649 Eh
Thermal correction to Energy 0.223374 Eh
Thermal correction to Enthalpy 0.224318 Eh
Thermal correction to Gibbs Free Energy 0.167923 Eh
Sum of electronic and zero-point Energies -593.092257 Eh
Sum of electronic and thermal Energies -593.079532 Eh
Sum of electronic and thermal Enthalpies -593.078588 Eh
Sum of electronic and thermal Free Energies -593.134983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1564 -0.9620 0.5088 3.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1865 -74.6697 -75.3762 -3.5797 -5.4813 -1.2474

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