GENERAL INFO

Title: 000242665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO4
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: -976.722252317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2456 -0.4966 -0.6028 4.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2385 -128.1961 -123.6556 4.4081 -0.1332 1.6479

JOB |

Energies

Energy Value Units
SCF Done: -976.722148060 Eh
Zero-point correction 0.345091 Eh
Thermal correction to Energy 0.366096 Eh
Thermal correction to Enthalpy 0.367040 Eh
Thermal correction to Gibbs Free Energy 0.291191 Eh
Sum of electronic and zero-point Energies -976.377057 Eh
Sum of electronic and thermal Energies -976.356052 Eh
Sum of electronic and thermal Enthalpies -976.355108 Eh
Sum of electronic and thermal Free Energies -976.430957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2741 -0.2632 0.5525 4.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0840 -127.6340 -124.9549 -2.7845 -1.1820 -2.7414

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