GENERAL INFO

Title: 000007732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -401.579880997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5534 1.7024 0.0010 2.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8543 -47.6003 -58.8392 4.2708 -0.0041 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -401.579875060 Eh
Zero-point correction 0.146015 Eh
Thermal correction to Energy 0.154853 Eh
Thermal correction to Enthalpy 0.155797 Eh
Thermal correction to Gibbs Free Energy 0.112809 Eh
Sum of electronic and zero-point Energies -401.433860 Eh
Sum of electronic and thermal Energies -401.425022 Eh
Sum of electronic and thermal Enthalpies -401.424078 Eh
Sum of electronic and thermal Free Energies -401.467066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5313 -1.7224 -0.0010 2.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6374 -47.8751 -58.8392 -4.1437 0.0042 0.0008

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