GENERAL INFO

Title: 000034573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -1029.48607565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0095 -0.0003 0.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6709 -133.2671 -116.0333 0.0575 32.9247 0.0336

JOB |

Energies

Energy Value Units
SCF Done: -1029.48608378 Eh
Zero-point correction 0.311629 Eh
Thermal correction to Energy 0.333822 Eh
Thermal correction to Enthalpy 0.334767 Eh
Thermal correction to Gibbs Free Energy 0.257780 Eh
Sum of electronic and zero-point Energies -1029.174455 Eh
Sum of electronic and thermal Energies -1029.152261 Eh
Sum of electronic and thermal Enthalpies -1029.151317 Eh
Sum of electronic and thermal Free Energies -1029.228304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0002 0.0095 0.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1106 -113.5921 -133.2685 -33.2534 0.0085 0.0050

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