GENERAL INFO

Title: 000139034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71594
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: -478.888582228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3063 -0.1429 0.9806 1.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8269 -52.6319 -71.7228 1.3881 -2.2858 -1.4759

JOB |

Energies

Energy Value Units
SCF Done: -478.888578374 Eh
Zero-point correction 0.181084 Eh
Thermal correction to Energy 0.190946 Eh
Thermal correction to Enthalpy 0.191890 Eh
Thermal correction to Gibbs Free Energy 0.146310 Eh
Sum of electronic and zero-point Energies -478.707494 Eh
Sum of electronic and thermal Energies -478.697633 Eh
Sum of electronic and thermal Enthalpies -478.696689 Eh
Sum of electronic and thermal Free Energies -478.742268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2986 -0.1378 -0.9837 1.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9099 -52.6769 -71.6571 -1.4609 -2.3072 1.4633

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