GENERAL INFO

Title: 000001669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 2
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: -555.208384990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2202 -2.0034 0.5616 2.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0015 -62.6162 -75.6558 1.1261 -13.7140 -2.1123

JOB |

Energies

Energy Value Units
SCF Done: -555.208385429 Eh
Zero-point correction 0.205205 Eh
Thermal correction to Energy 0.218244 Eh
Thermal correction to Enthalpy 0.219188 Eh
Thermal correction to Gibbs Free Energy 0.164833 Eh
Sum of electronic and zero-point Energies -555.003181 Eh
Sum of electronic and thermal Energies -554.990142 Eh
Sum of electronic and thermal Enthalpies -554.989198 Eh
Sum of electronic and thermal Free Energies -555.043552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1332 2.0473 0.4123 2.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6246 -61.7282 -77.5120 2.1122 12.9329 1.7126

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