GENERAL INFO

Title: 000251912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO4
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: -975.522163004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3649 0.6243 -2.0951 2.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3811 -115.9899 -131.3752 -4.1197 2.5087 -1.5875

JOB |

Energies

Energy Value Units
SCF Done: -975.522122437 Eh
Zero-point correction 0.324448 Eh
Thermal correction to Energy 0.343399 Eh
Thermal correction to Enthalpy 0.344344 Eh
Thermal correction to Gibbs Free Energy 0.275530 Eh
Sum of electronic and zero-point Energies -975.197674 Eh
Sum of electronic and thermal Energies -975.178723 Eh
Sum of electronic and thermal Enthalpies -975.177779 Eh
Sum of electronic and thermal Free Energies -975.246592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3516 0.7638 -2.0573 2.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5125 -116.1846 -131.3469 -3.5190 2.8992 -0.8863

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