GENERAL INFO

Title: 000013224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -515.762172398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3262 1.7928 0.0000 2.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3220 -64.4366 -74.0874 -7.5362 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -515.762170817 Eh
Zero-point correction 0.163284 Eh
Thermal correction to Energy 0.173168 Eh
Thermal correction to Enthalpy 0.174113 Eh
Thermal correction to Gibbs Free Energy 0.128190 Eh
Sum of electronic and zero-point Energies -515.598887 Eh
Sum of electronic and thermal Energies -515.589002 Eh
Sum of electronic and thermal Enthalpies -515.588058 Eh
Sum of electronic and thermal Free Energies -515.633981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3498 -1.7751 0.0000 2.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4367 -64.0632 -74.0873 7.5713 -0.0002 -0.0002

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