GENERAL INFO

Title: 000074366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -400.397026518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8077 -1.5907 -0.0035 6.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6887 -41.8355 -56.8311 -2.0648 0.0299 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -400.397028942 Eh
Zero-point correction 0.123997 Eh
Thermal correction to Energy 0.131937 Eh
Thermal correction to Enthalpy 0.132881 Eh
Thermal correction to Gibbs Free Energy 0.091713 Eh
Sum of electronic and zero-point Energies -400.273032 Eh
Sum of electronic and thermal Energies -400.265092 Eh
Sum of electronic and thermal Enthalpies -400.264148 Eh
Sum of electronic and thermal Free Energies -400.305316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8428 -1.4562 -0.0035 6.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9596 -42.0497 -56.8311 -2.0876 0.0304 0.0002

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