GENERAL INFO

Title: 000048499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -555.584055250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9653 -1.5467 -0.0053 7.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6171 -54.2722 -68.0140 4.6092 0.0173 0.0476

JOB |

Energies

Energy Value Units
SCF Done: -555.584057141 Eh
Zero-point correction 0.218972 Eh
Thermal correction to Energy 0.231331 Eh
Thermal correction to Enthalpy 0.232275 Eh
Thermal correction to Gibbs Free Energy 0.181547 Eh
Sum of electronic and zero-point Energies -555.365085 Eh
Sum of electronic and thermal Energies -555.352726 Eh
Sum of electronic and thermal Enthalpies -555.351782 Eh
Sum of electronic and thermal Free Energies -555.402510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4593 1.5677 0.0007 6.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1077 -54.1820 -68.0140 -4.6756 0.0015 0.0003

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