GENERAL INFO

Title: 000026698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16820
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: -478.888980291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8836 -1.2139 -0.8370 2.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4739 -53.9787 -70.1626 5.7680 -2.8016 -0.4587

JOB |

Energies

Energy Value Units
SCF Done: -478.888979324 Eh
Zero-point correction 0.181970 Eh
Thermal correction to Energy 0.191253 Eh
Thermal correction to Enthalpy 0.192197 Eh
Thermal correction to Gibbs Free Energy 0.147935 Eh
Sum of electronic and zero-point Energies -478.707009 Eh
Sum of electronic and thermal Energies -478.697727 Eh
Sum of electronic and thermal Enthalpies -478.696782 Eh
Sum of electronic and thermal Free Energies -478.741045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8687 -1.2413 0.8302 2.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4301 -54.2634 -70.2446 -6.0689 -2.6192 0.2964

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