GENERAL INFO

Title: 000039038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24588
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: -515.777354025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0763 -0.3504 0.0168 1.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6439 -58.2634 -77.0439 -3.2074 -0.0888 -0.4208

JOB |

Energies

Energy Value Units
SCF Done: -515.777336961 Eh
Zero-point correction 0.164620 Eh
Thermal correction to Energy 0.174631 Eh
Thermal correction to Enthalpy 0.175575 Eh
Thermal correction to Gibbs Free Energy 0.129842 Eh
Sum of electronic and zero-point Energies -515.612717 Eh
Sum of electronic and thermal Energies -515.602706 Eh
Sum of electronic and thermal Enthalpies -515.601762 Eh
Sum of electronic and thermal Free Energies -515.647495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0856 -0.3208 0.0034 1.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0078 -58.0999 -77.0543 -3.3399 -0.0438 0.0272

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