GENERAL INFO

Title: 000121706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92323
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: -480.076038824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1065 -0.0318 -0.3020 0.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2331 -54.2921 -70.4239 2.7694 -0.9645 2.4750

JOB |

Energies

Energy Value Units
SCF Done: -480.076039682 Eh
Zero-point correction 0.200626 Eh
Thermal correction to Energy 0.212354 Eh
Thermal correction to Enthalpy 0.213299 Eh
Thermal correction to Gibbs Free Energy 0.163469 Eh
Sum of electronic and zero-point Energies -479.875414 Eh
Sum of electronic and thermal Energies -479.863685 Eh
Sum of electronic and thermal Enthalpies -479.862741 Eh
Sum of electronic and thermal Free Energies -479.912571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1147 0.0711 0.2921 0.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5051 -53.6355 -70.8365 -2.0639 1.2457 -0.1740

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