GENERAL INFO

Title: 000182440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1013.53475907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5157 1.9087 0.7985 4.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2192 -126.0884 -124.3330 17.9145 -12.4356 -6.9099

JOB |

Energies

Energy Value Units
SCF Done: -1013.53477074 Eh
Zero-point correction 0.327978 Eh
Thermal correction to Energy 0.348508 Eh
Thermal correction to Enthalpy 0.349452 Eh
Thermal correction to Gibbs Free Energy 0.278024 Eh
Sum of electronic and zero-point Energies -1013.206792 Eh
Sum of electronic and thermal Energies -1013.186262 Eh
Sum of electronic and thermal Enthalpies -1013.185318 Eh
Sum of electronic and thermal Free Energies -1013.256747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4282 1.9784 -0.9881 4.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7609 -124.3289 -125.4657 -18.9010 -10.9135 6.5141

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