GENERAL INFO

Title: 000074401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -554.051364749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1960 -2.8379 0.0459 3.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4730 -69.2009 -71.4396 2.0116 -0.3395 0.1550

JOB |

Energies

Energy Value Units
SCF Done: -554.051358571 Eh
Zero-point correction 0.182760 Eh
Thermal correction to Energy 0.193843 Eh
Thermal correction to Enthalpy 0.194787 Eh
Thermal correction to Gibbs Free Energy 0.145498 Eh
Sum of electronic and zero-point Energies -553.868598 Eh
Sum of electronic and thermal Energies -553.857516 Eh
Sum of electronic and thermal Enthalpies -553.856572 Eh
Sum of electronic and thermal Free Energies -553.905861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3607 -2.7028 0.0019 3.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4731 -68.7512 -71.4363 2.6242 -0.0024 0.0110

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