GENERAL INFO

Title: 000121190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -480.024991819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4065 -0.5146 -0.3022 0.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6387 -63.3466 -66.5122 -0.7162 1.6268 1.3673

JOB |

Energies

Energy Value Units
SCF Done: -480.024996068 Eh
Zero-point correction 0.201751 Eh
Thermal correction to Energy 0.213065 Eh
Thermal correction to Enthalpy 0.214010 Eh
Thermal correction to Gibbs Free Energy 0.162588 Eh
Sum of electronic and zero-point Energies -479.823245 Eh
Sum of electronic and thermal Energies -479.811931 Eh
Sum of electronic and thermal Enthalpies -479.810986 Eh
Sum of electronic and thermal Free Energies -479.862408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4141 -0.5182 0.2850 0.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0376 -63.3287 -66.3927 0.6802 2.0796 -1.2862

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