GENERAL INFO

Title: 000083098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52035
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: -633.694949324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8490 1.5004 -1.3927 2.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1612 -73.0852 -87.8052 -4.7131 0.2498 -2.4300

JOB |

Energies

Energy Value Units
SCF Done: -633.694950571 Eh
Zero-point correction 0.261323 Eh
Thermal correction to Energy 0.276808 Eh
Thermal correction to Enthalpy 0.277752 Eh
Thermal correction to Gibbs Free Energy 0.217977 Eh
Sum of electronic and zero-point Energies -633.433628 Eh
Sum of electronic and thermal Energies -633.418143 Eh
Sum of electronic and thermal Enthalpies -633.417199 Eh
Sum of electronic and thermal Free Energies -633.476973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8467 1.4800 1.4173 2.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7533 -72.9675 -87.4987 4.9583 0.7594 2.7622

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