GENERAL INFO

Title: 000252032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154583
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: -976.745666438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1641 1.7198 0.4593 2.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8275 -116.1358 -126.4496 -2.5047 -5.5075 1.6094

JOB |

Energies

Energy Value Units
SCF Done: -976.745574844 Eh
Zero-point correction 0.346104 Eh
Thermal correction to Energy 0.366513 Eh
Thermal correction to Enthalpy 0.367457 Eh
Thermal correction to Gibbs Free Energy 0.293909 Eh
Sum of electronic and zero-point Energies -976.399470 Eh
Sum of electronic and thermal Energies -976.379062 Eh
Sum of electronic and thermal Enthalpies -976.378118 Eh
Sum of electronic and thermal Free Energies -976.451666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1658 1.5332 0.9022 2.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7104 -117.9035 -124.7292 -1.2438 -6.2192 4.0715

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