GENERAL INFO

Title: 000124267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -596.833655031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5170 -0.2312 -1.7060 1.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4203 -78.5465 -80.9808 -2.6821 -2.6791 -1.1411

JOB |

Energies

Energy Value Units
SCF Done: -596.833661206 Eh
Zero-point correction 0.279182 Eh
Thermal correction to Energy 0.292622 Eh
Thermal correction to Enthalpy 0.293566 Eh
Thermal correction to Gibbs Free Energy 0.240862 Eh
Sum of electronic and zero-point Energies -596.554480 Eh
Sum of electronic and thermal Energies -596.541040 Eh
Sum of electronic and thermal Enthalpies -596.540095 Eh
Sum of electronic and thermal Free Energies -596.592799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5288 -0.2025 1.7061 1.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3941 -78.5436 -80.9857 2.6007 -2.7266 1.0773

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