GENERAL INFO

Title: 000158126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 4
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: -1014.64477080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7785 1.6159 -1.0491 4.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1520 -136.0310 -129.7217 -16.2407 11.4367 10.7885

JOB |

Energies

Energy Value Units
SCF Done: -1014.64467966 Eh
Zero-point correction 0.344686 Eh
Thermal correction to Energy 0.367913 Eh
Thermal correction to Enthalpy 0.368857 Eh
Thermal correction to Gibbs Free Energy 0.288159 Eh
Sum of electronic and zero-point Energies -1014.299994 Eh
Sum of electronic and thermal Energies -1014.276766 Eh
Sum of electronic and thermal Enthalpies -1014.275822 Eh
Sum of electronic and thermal Free Energies -1014.356521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9467 -1.2174 -0.9611 4.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4771 -131.5875 -130.0240 -15.2217 -13.1705 -9.1613

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