GENERAL INFO

Title: 000141348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 1
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: -478.818864062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6724 -0.0568 0.0115 0.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6017 -63.0466 -67.4164 -9.7796 0.3812 -0.1462

JOB |

Energies

Energy Value Units
SCF Done: -478.818878349 Eh
Zero-point correction 0.178602 Eh
Thermal correction to Energy 0.188874 Eh
Thermal correction to Enthalpy 0.189818 Eh
Thermal correction to Gibbs Free Energy 0.142042 Eh
Sum of electronic and zero-point Energies -478.640276 Eh
Sum of electronic and thermal Energies -478.630004 Eh
Sum of electronic and thermal Enthalpies -478.629060 Eh
Sum of electronic and thermal Free Energies -478.676836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6715 0.0668 0.0096 0.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3848 -63.3161 -67.4217 -9.6280 -0.0262 -0.0182

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