GENERAL INFO

Title: 000189112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 2
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: -592.107936426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0154 -0.4325 0.1697 0.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3831 -65.7330 -81.4273 -2.6881 5.0252 -0.4588

JOB |

Energies

Energy Value Units
SCF Done: -592.107933291 Eh
Zero-point correction 0.192167 Eh
Thermal correction to Energy 0.203113 Eh
Thermal correction to Enthalpy 0.204057 Eh
Thermal correction to Gibbs Free Energy 0.154855 Eh
Sum of electronic and zero-point Energies -591.915766 Eh
Sum of electronic and thermal Energies -591.904821 Eh
Sum of electronic and thermal Enthalpies -591.903877 Eh
Sum of electronic and thermal Free Energies -591.953079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0222 -0.4405 -0.1465 0.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7511 -65.6734 -81.0859 2.8683 5.2245 -0.2301

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