GENERAL INFO

Title: 000023845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 3
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: -708.861158746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9181 1.5522 0.1875 1.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8740 -89.7769 -90.9065 6.7953 -8.0675 -3.5221

JOB |

Energies

Energy Value Units
SCF Done: -708.861140048 Eh
Zero-point correction 0.264711 Eh
Thermal correction to Energy 0.281272 Eh
Thermal correction to Enthalpy 0.282216 Eh
Thermal correction to Gibbs Free Energy 0.219072 Eh
Sum of electronic and zero-point Energies -708.596429 Eh
Sum of electronic and thermal Energies -708.579868 Eh
Sum of electronic and thermal Enthalpies -708.578924 Eh
Sum of electronic and thermal Free Energies -708.642068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7767 1.6355 -0.0972 1.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3294 -89.5006 -91.9706 -7.9594 -5.0635 3.3898

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