GENERAL INFO

Title: 000203264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1032.01097184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0040 -0.8280 -1.5170 7.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0477 -127.2798 -142.7263 6.5884 14.4745 5.1419

JOB |

Energies

Energy Value Units
SCF Done: -1032.01096445 Eh
Zero-point correction 0.361916 Eh
Thermal correction to Energy 0.383809 Eh
Thermal correction to Enthalpy 0.384753 Eh
Thermal correction to Gibbs Free Energy 0.307459 Eh
Sum of electronic and zero-point Energies -1031.649048 Eh
Sum of electronic and thermal Energies -1031.627156 Eh
Sum of electronic and thermal Enthalpies -1031.626212 Eh
Sum of electronic and thermal Free Energies -1031.703505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9028 -1.2684 -1.6689 7.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4671 -142.3192 -126.0208 -11.4415 -12.0370 -2.7040

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