GENERAL INFO

Title: 000011959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6781
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: -478.919446441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3582 -3.6654 -1.2338 3.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9440 -67.1798 -67.3612 -6.0750 -1.2627 1.2832

JOB |

Energies

Energy Value Units
SCF Done: -478.919455850 Eh
Zero-point correction 0.180712 Eh
Thermal correction to Energy 0.191293 Eh
Thermal correction to Enthalpy 0.192237 Eh
Thermal correction to Gibbs Free Energy 0.142755 Eh
Sum of electronic and zero-point Energies -478.738744 Eh
Sum of electronic and thermal Energies -478.728163 Eh
Sum of electronic and thermal Enthalpies -478.727219 Eh
Sum of electronic and thermal Free Energies -478.776701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2482 -3.6932 1.1765 3.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5393 -65.2076 -68.8237 -4.8117 2.2496 0.6333

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