GENERAL INFO

Title: 000057488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -552.868779642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9612 -1.6718 0.7203 3.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3128 -61.7120 -71.8716 -0.0484 0.4625 4.2705

JOB |

Energies

Energy Value Units
SCF Done: -552.868769760 Eh
Zero-point correction 0.162092 Eh
Thermal correction to Energy 0.172706 Eh
Thermal correction to Enthalpy 0.173650 Eh
Thermal correction to Gibbs Free Energy 0.125375 Eh
Sum of electronic and zero-point Energies -552.706678 Eh
Sum of electronic and thermal Energies -552.696064 Eh
Sum of electronic and thermal Enthalpies -552.695120 Eh
Sum of electronic and thermal Free Energies -552.743395 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9561 1.6365 0.8167 3.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2405 -61.0973 -72.2947 0.1658 -0.4601 -3.6708

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