GENERAL INFO

Title: 000180642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -710.082452043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1110 -4.4053 2.3164 5.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2592 -100.1155 -89.7904 -14.1242 -1.0406 5.5390

JOB |

Energies

Energy Value Units
SCF Done: -710.082455350 Eh
Zero-point correction 0.286099 Eh
Thermal correction to Energy 0.304581 Eh
Thermal correction to Enthalpy 0.305525 Eh
Thermal correction to Gibbs Free Energy 0.234318 Eh
Sum of electronic and zero-point Energies -709.796357 Eh
Sum of electronic and thermal Energies -709.777875 Eh
Sum of electronic and thermal Enthalpies -709.776930 Eh
Sum of electronic and thermal Free Energies -709.848138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1493 3.8301 3.1527 5.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8184 -95.8936 -92.2944 -14.4432 -2.3008 -7.0660

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