GENERAL INFO

Title: 000002331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/276
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: -400.421204765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6318 3.6836 0.0259 4.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9578 -46.0066 -56.8531 10.6006 0.0679 -0.0217

JOB |

Energies

Energy Value Units
SCF Done: -400.421198737 Eh
Zero-point correction 0.125194 Eh
Thermal correction to Energy 0.131955 Eh
Thermal correction to Enthalpy 0.132899 Eh
Thermal correction to Gibbs Free Energy 0.094120 Eh
Sum of electronic and zero-point Energies -400.296005 Eh
Sum of electronic and thermal Energies -400.289243 Eh
Sum of electronic and thermal Enthalpies -400.288299 Eh
Sum of electronic and thermal Free Energies -400.327079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5564 3.7161 0.0259 4.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3069 -46.7130 -56.8530 10.4073 0.0644 -0.0211

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