GENERAL INFO

Title: 000194097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 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: -534.203957470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3064 -2.9274 2.2132 4.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0234 -66.8577 -74.6180 3.3399 -2.5959 0.8156

JOB |

Energies

Energy Value Units
SCF Done: -534.203985262 Eh
Zero-point correction 0.198318 Eh
Thermal correction to Energy 0.209664 Eh
Thermal correction to Enthalpy 0.210608 Eh
Thermal correction to Gibbs Free Energy 0.160069 Eh
Sum of electronic and zero-point Energies -534.005667 Eh
Sum of electronic and thermal Energies -533.994321 Eh
Sum of electronic and thermal Enthalpies -533.993377 Eh
Sum of electronic and thermal Free Energies -534.043916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0663 3.6331 -1.1489 4.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0547 -66.8681 -74.0490 -4.3949 -0.1264 3.2176

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