GENERAL INFO

Title: 000060127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1131.32779531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8607 0.3690 -2.6647 3.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7324 -157.7501 -148.0932 -7.5906 9.0366 4.3625

JOB |

Energies

Energy Value Units
SCF Done: -1131.32775958 Eh
Zero-point correction 0.411716 Eh
Thermal correction to Energy 0.436639 Eh
Thermal correction to Enthalpy 0.437583 Eh
Thermal correction to Gibbs Free Energy 0.353410 Eh
Sum of electronic and zero-point Energies -1130.916044 Eh
Sum of electronic and thermal Energies -1130.891121 Eh
Sum of electronic and thermal Enthalpies -1130.890177 Eh
Sum of electronic and thermal Free Energies -1130.974350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8541 -0.4777 -2.6545 3.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4284 -157.3850 -147.9393 -8.9070 -8.8783 -3.8312

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