GENERAL INFO

Title: 000170312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102474
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: -515.771721197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4165 5.2311 0.0001 5.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2481 -70.3887 -74.2555 -9.7420 -0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -515.771728131 Eh
Zero-point correction 0.165000 Eh
Thermal correction to Energy 0.174880 Eh
Thermal correction to Enthalpy 0.175825 Eh
Thermal correction to Gibbs Free Energy 0.129854 Eh
Sum of electronic and zero-point Energies -515.606728 Eh
Sum of electronic and thermal Energies -515.596848 Eh
Sum of electronic and thermal Enthalpies -515.595904 Eh
Sum of electronic and thermal Free Energies -515.641874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5069 -5.1882 0.0001 5.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4243 -70.9669 -74.2555 -8.6638 0.0000 0.0008

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