GENERAL INFO

Title: 000102658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81882
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: -746.919608076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1640 -1.4320 -3.0192 3.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5649 -92.6264 -94.1619 3.5645 -1.9978 -1.1247

JOB |

Energies

Energy Value Units
SCF Done: -746.919605674 Eh
Zero-point correction 0.271495 Eh
Thermal correction to Energy 0.287493 Eh
Thermal correction to Enthalpy 0.288437 Eh
Thermal correction to Gibbs Free Energy 0.228831 Eh
Sum of electronic and zero-point Energies -746.648111 Eh
Sum of electronic and thermal Energies -746.632112 Eh
Sum of electronic and thermal Enthalpies -746.631168 Eh
Sum of electronic and thermal Free Energies -746.690775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1424 -1.4080 -3.0459 3.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9577 -92.7769 -94.2292 3.8702 -1.6095 -1.2832

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