GENERAL INFO

Title: 000020222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -594.474299523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3483 0.1193 4.2493 4.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7296 -80.3179 -77.8241 3.7035 -4.3755 -6.1459

JOB |

Energies

Energy Value Units
SCF Done: -594.474288260 Eh
Zero-point correction 0.233950 Eh
Thermal correction to Energy 0.247523 Eh
Thermal correction to Enthalpy 0.248467 Eh
Thermal correction to Gibbs Free Energy 0.192421 Eh
Sum of electronic and zero-point Energies -594.240339 Eh
Sum of electronic and thermal Energies -594.226765 Eh
Sum of electronic and thermal Enthalpies -594.225821 Eh
Sum of electronic and thermal Free Energies -594.281867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4171 -4.1185 -0.8837 4.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8226 -75.4544 -82.4236 -5.8986 2.5997 -5.4368

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