GENERAL INFO

Title: 000007680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -439.673032247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3629 -0.7555 -2.6005 4.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0358 -54.2144 -58.6923 -2.3315 -7.2183 -1.4403

JOB |

Energies

Energy Value Units
SCF Done: -439.672990241 Eh
Zero-point correction 0.153026 Eh
Thermal correction to Energy 0.162092 Eh
Thermal correction to Enthalpy 0.163036 Eh
Thermal correction to Gibbs Free Energy 0.116785 Eh
Sum of electronic and zero-point Energies -439.519964 Eh
Sum of electronic and thermal Energies -439.510898 Eh
Sum of electronic and thermal Enthalpies -439.509954 Eh
Sum of electronic and thermal Free Energies -439.556205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9149 -0.0987 1.8178 4.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9529 -53.7843 -55.7242 -0.1978 2.0817 -0.0436

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