GENERAL INFO

Title: 000011828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6904
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: -515.716936281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0979 -0.9537 -0.5546 1.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3012 -59.4870 -74.8528 1.8853 5.1589 0.4936

JOB |

Energies

Energy Value Units
SCF Done: -515.716952189 Eh
Zero-point correction 0.164628 Eh
Thermal correction to Energy 0.174215 Eh
Thermal correction to Enthalpy 0.175159 Eh
Thermal correction to Gibbs Free Energy 0.129917 Eh
Sum of electronic and zero-point Energies -515.552324 Eh
Sum of electronic and thermal Energies -515.542738 Eh
Sum of electronic and thermal Enthalpies -515.541793 Eh
Sum of electronic and thermal Free Energies -515.587035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1583 -0.9543 0.5394 1.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9650 -59.8168 -75.0444 -1.8903 4.8658 0.0904

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