GENERAL INFO

Title: 000083237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -478.848880966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4824 -0.5179 0.1859 0.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1089 -57.9489 -67.7887 2.7236 -2.5206 2.5311

JOB |

Energies

Energy Value Units
SCF Done: -478.848870091 Eh
Zero-point correction 0.178262 Eh
Thermal correction to Energy 0.189162 Eh
Thermal correction to Enthalpy 0.190107 Eh
Thermal correction to Gibbs Free Energy 0.139867 Eh
Sum of electronic and zero-point Energies -478.670608 Eh
Sum of electronic and thermal Energies -478.659708 Eh
Sum of electronic and thermal Enthalpies -478.658764 Eh
Sum of electronic and thermal Free Energies -478.709003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5460 -0.3952 0.2845 0.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1218 -57.8945 -68.6914 2.3694 -2.7793 0.2363

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