GENERAL INFO

Title: 000051906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -746.966888616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1128 1.1415 0.0610 1.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1200 -98.3752 -99.4676 6.3668 -0.0473 -0.0792

JOB |

Energies

Energy Value Units
SCF Done: -746.966880625 Eh
Zero-point correction 0.271811 Eh
Thermal correction to Energy 0.288760 Eh
Thermal correction to Enthalpy 0.289704 Eh
Thermal correction to Gibbs Free Energy 0.225120 Eh
Sum of electronic and zero-point Energies -746.695070 Eh
Sum of electronic and thermal Energies -746.678121 Eh
Sum of electronic and thermal Enthalpies -746.677176 Eh
Sum of electronic and thermal Free Energies -746.741760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1057 -1.1432 0.0380 1.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2431 -98.2788 -99.4636 6.3329 0.1753 0.0943

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