GENERAL INFO

Title: 000142076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -633.704209814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3541 -2.0000 0.6668 2.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6007 -77.1236 -89.5284 1.1652 -13.3160 0.8313

JOB |

Energies

Energy Value Units
SCF Done: -633.704201672 Eh
Zero-point correction 0.261176 Eh
Thermal correction to Energy 0.277007 Eh
Thermal correction to Enthalpy 0.277951 Eh
Thermal correction to Gibbs Free Energy 0.217270 Eh
Sum of electronic and zero-point Energies -633.443025 Eh
Sum of electronic and thermal Energies -633.427194 Eh
Sum of electronic and thermal Enthalpies -633.426250 Eh
Sum of electronic and thermal Free Energies -633.486932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3720 -2.0555 0.4148 2.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2210 -76.9930 -90.7865 2.3990 -12.0772 2.3241

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