GENERAL INFO

Title: 000122142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92097
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: -1014.75736070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0455 1.4420 0.6714 2.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9687 -121.9794 -132.8924 -3.9699 0.8704 2.1170

JOB |

Energies

Energy Value Units
SCF Done: -1014.75739278 Eh
Zero-point correction 0.351968 Eh
Thermal correction to Energy 0.372559 Eh
Thermal correction to Enthalpy 0.373503 Eh
Thermal correction to Gibbs Free Energy 0.301021 Eh
Sum of electronic and zero-point Energies -1014.405425 Eh
Sum of electronic and thermal Energies -1014.384834 Eh
Sum of electronic and thermal Enthalpies -1014.383889 Eh
Sum of electronic and thermal Free Energies -1014.456372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0658 1.3381 -0.8092 2.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8978 -122.1341 -132.5315 4.8507 1.1593 -2.6826

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