GENERAL INFO

Title: 000225173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134822
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: -593.295891799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1584 0.8023 -1.1390 1.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9249 -74.4942 -80.8252 1.6691 5.8652 3.0108

JOB |

Energies

Energy Value Units
SCF Done: -593.295893068 Eh
Zero-point correction 0.212294 Eh
Thermal correction to Energy 0.225208 Eh
Thermal correction to Enthalpy 0.226152 Eh
Thermal correction to Gibbs Free Energy 0.169779 Eh
Sum of electronic and zero-point Energies -593.083599 Eh
Sum of electronic and thermal Energies -593.070685 Eh
Sum of electronic and thermal Enthalpies -593.069741 Eh
Sum of electronic and thermal Free Energies -593.126114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1774 0.4644 -1.3112 1.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4887 -76.3143 -79.3438 5.5350 -1.9028 3.8813

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