GENERAL INFO

Title: 000042467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -632.916309544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6863 -3.4219 0.0651 10.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1073 -63.2705 -78.5951 -7.9041 0.0577 -0.3749

JOB |

Energies

Energy Value Units
SCF Done: -632.916336241 Eh
Zero-point correction 0.255539 Eh
Thermal correction to Energy 0.268692 Eh
Thermal correction to Enthalpy 0.269636 Eh
Thermal correction to Gibbs Free Energy 0.217413 Eh
Sum of electronic and zero-point Energies -632.660797 Eh
Sum of electronic and thermal Energies -632.647644 Eh
Sum of electronic and thermal Enthalpies -632.646700 Eh
Sum of electronic and thermal Free Energies -632.698923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1466 -3.3482 0.1287 9.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0345 -63.5652 -78.5896 -8.3571 -0.6611 -0.0214

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