GENERAL INFO

Title: 000011909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6828
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: -400.323559372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0956 -1.5871 0.3183 4.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8792 -47.3610 -54.1893 4.7613 -0.2555 0.1888

JOB |

Energies

Energy Value Units
SCF Done: -400.323540726 Eh
Zero-point correction 0.121779 Eh
Thermal correction to Energy 0.130056 Eh
Thermal correction to Enthalpy 0.131000 Eh
Thermal correction to Gibbs Free Energy 0.087514 Eh
Sum of electronic and zero-point Energies -400.201762 Eh
Sum of electronic and thermal Energies -400.193485 Eh
Sum of electronic and thermal Enthalpies -400.192541 Eh
Sum of electronic and thermal Free Energies -400.236027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3648 0.5828 0.0401 4.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2237 -45.6718 -54.1633 2.3172 0.0044 0.0973

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