GENERAL INFO

Title: 000182055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -402.774111829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9523 -3.4011 0.5810 4.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2410 -55.9183 -55.3381 -5.7739 1.0220 0.4592

JOB |

Energies

Energy Value Units
SCF Done: -402.774074703 Eh
Zero-point correction 0.168992 Eh
Thermal correction to Energy 0.178028 Eh
Thermal correction to Enthalpy 0.178972 Eh
Thermal correction to Gibbs Free Energy 0.134559 Eh
Sum of electronic and zero-point Energies -402.605083 Eh
Sum of electronic and thermal Energies -402.596046 Eh
Sum of electronic and thermal Enthalpies -402.595102 Eh
Sum of electronic and thermal Free Energies -402.639515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9173 -3.4733 0.2212 4.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4789 -56.2579 -55.2122 -6.0290 0.4761 0.0834

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