GENERAL INFO

Title: 000095908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64727
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: -594.538606535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9830 -0.4395 0.0132 1.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7085 -94.3620 -75.1794 5.5239 -0.1011 0.2708

JOB |

Energies

Energy Value Units
SCF Done: -594.538599517 Eh
Zero-point correction 0.237813 Eh
Thermal correction to Energy 0.249805 Eh
Thermal correction to Enthalpy 0.250749 Eh
Thermal correction to Gibbs Free Energy 0.199109 Eh
Sum of electronic and zero-point Energies -594.300786 Eh
Sum of electronic and thermal Energies -594.288795 Eh
Sum of electronic and thermal Enthalpies -594.287851 Eh
Sum of electronic and thermal Free Energies -594.339490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9953 -0.4112 0.0047 1.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3004 -94.6776 -75.1759 4.6633 0.0029 -0.0560

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