GENERAL INFO

Title: 000084685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54706
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: -401.542871870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6781 -2.8114 0.0410 4.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2280 -52.1835 -55.6146 9.0681 -1.8199 -1.3526

JOB |

Energies

Energy Value Units
SCF Done: -401.542886700 Eh
Zero-point correction 0.146212 Eh
Thermal correction to Energy 0.154458 Eh
Thermal correction to Enthalpy 0.155402 Eh
Thermal correction to Gibbs Free Energy 0.112758 Eh
Sum of electronic and zero-point Energies -401.396675 Eh
Sum of electronic and thermal Energies -401.388429 Eh
Sum of electronic and thermal Enthalpies -401.387485 Eh
Sum of electronic and thermal Free Energies -401.430129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7116 2.7505 -0.3063 4.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0294 -51.4529 -55.7985 9.1335 0.9098 1.1853

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