GENERAL INFO

Title: 000001979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -556.427791588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8206 -2.6000 -0.2412 2.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5762 -76.4525 -72.0497 4.4004 -6.2168 -1.3527

JOB |

Energies

Energy Value Units
SCF Done: -556.427809755 Eh
Zero-point correction 0.231325 Eh
Thermal correction to Energy 0.241990 Eh
Thermal correction to Enthalpy 0.242934 Eh
Thermal correction to Gibbs Free Energy 0.194160 Eh
Sum of electronic and zero-point Energies -556.196485 Eh
Sum of electronic and thermal Energies -556.185820 Eh
Sum of electronic and thermal Enthalpies -556.184876 Eh
Sum of electronic and thermal Free Energies -556.233650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7353 2.3055 1.2785 2.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4734 -75.1194 -73.5639 -6.2946 4.1253 -2.6650

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