GENERAL INFO

Title: 000090590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 2
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: -668.215773353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2342 3.2065 -0.4012 3.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7608 -77.5692 -92.7016 0.7814 0.1020 -0.4789

JOB |

Energies

Energy Value Units
SCF Done: -668.215773125 Eh
Zero-point correction 0.201644 Eh
Thermal correction to Energy 0.214810 Eh
Thermal correction to Enthalpy 0.215754 Eh
Thermal correction to Gibbs Free Energy 0.159841 Eh
Sum of electronic and zero-point Energies -668.014129 Eh
Sum of electronic and thermal Energies -668.000963 Eh
Sum of electronic and thermal Enthalpies -668.000019 Eh
Sum of electronic and thermal Free Energies -668.055932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1876 -3.2278 0.2095 3.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8015 -77.2676 -92.6724 -0.5961 -0.0161 0.1604

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