GENERAL INFO

Title: 000125058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76988
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: -1013.54343702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2601 -0.5019 1.5591 1.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2572 -116.5213 -125.3605 1.2675 -0.8667 -0.9958

JOB |

Energies

Energy Value Units
SCF Done: -1013.54341082 Eh
Zero-point correction 0.327676 Eh
Thermal correction to Energy 0.348267 Eh
Thermal correction to Enthalpy 0.349211 Eh
Thermal correction to Gibbs Free Energy 0.275873 Eh
Sum of electronic and zero-point Energies -1013.215735 Eh
Sum of electronic and thermal Energies -1013.195144 Eh
Sum of electronic and thermal Enthalpies -1013.194200 Eh
Sum of electronic and thermal Free Energies -1013.267538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2628 -0.4081 1.5858 1.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2584 -116.5839 -125.0694 1.3134 -0.9772 -1.6426

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