GENERAL INFO

Title: 000253817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO2
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: -636.142112228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7944 0.3715 1.1622 1.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6548 -89.1431 -86.0932 -0.9618 0.3441 -4.7035

JOB |

Energies

Energy Value Units
SCF Done: -636.142120089 Eh
Zero-point correction 0.307070 Eh
Thermal correction to Energy 0.323597 Eh
Thermal correction to Enthalpy 0.324541 Eh
Thermal correction to Gibbs Free Energy 0.261601 Eh
Sum of electronic and zero-point Energies -635.835050 Eh
Sum of electronic and thermal Energies -635.818523 Eh
Sum of electronic and thermal Enthalpies -635.817579 Eh
Sum of electronic and thermal Free Energies -635.880519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8099 -0.4082 -1.1387 1.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7506 -89.5650 -85.6587 0.7831 -0.4884 -4.6253

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