GENERAL INFO

Title: 000141110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -477.660168176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3568 2.0316 0.1743 3.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0706 -55.2778 -66.7232 -6.9084 -0.0732 0.3868

JOB |

Energies

Energy Value Units
SCF Done: -477.660171284 Eh
Zero-point correction 0.159841 Eh
Thermal correction to Energy 0.168237 Eh
Thermal correction to Enthalpy 0.169181 Eh
Thermal correction to Gibbs Free Energy 0.126572 Eh
Sum of electronic and zero-point Energies -477.500331 Eh
Sum of electronic and thermal Energies -477.491935 Eh
Sum of electronic and thermal Enthalpies -477.490991 Eh
Sum of electronic and thermal Free Energies -477.533600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3424 2.0535 0.1937 3.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4389 -55.4751 -66.7278 -6.9604 -0.1308 0.3141

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