GENERAL INFO

Title: 000241490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO
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: -478.900969649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1409 0.2807 -0.2899 3.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7197 -59.5834 -67.5814 -4.4138 -2.1940 -1.3764

JOB |

Energies

Energy Value Units
SCF Done: -478.900989695 Eh
Zero-point correction 0.182227 Eh
Thermal correction to Energy 0.191649 Eh
Thermal correction to Enthalpy 0.192593 Eh
Thermal correction to Gibbs Free Energy 0.147966 Eh
Sum of electronic and zero-point Energies -478.718762 Eh
Sum of electronic and thermal Energies -478.709341 Eh
Sum of electronic and thermal Enthalpies -478.708397 Eh
Sum of electronic and thermal Free Energies -478.753023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1322 0.3509 0.3069 3.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4218 -59.4274 -67.5986 4.1516 -2.1953 1.3427

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