GENERAL INFO

Title: 000051665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -955.764883027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5549 2.0004 2.4091 3.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4576 -121.3612 -122.2746 -1.4694 11.7515 1.7808

JOB |

Energies

Energy Value Units
SCF Done: -955.764841473 Eh
Zero-point correction 0.344940 Eh
Thermal correction to Energy 0.367161 Eh
Thermal correction to Enthalpy 0.368105 Eh
Thermal correction to Gibbs Free Energy 0.293020 Eh
Sum of electronic and zero-point Energies -955.419901 Eh
Sum of electronic and thermal Energies -955.397681 Eh
Sum of electronic and thermal Enthalpies -955.396737 Eh
Sum of electronic and thermal Free Energies -955.471822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8989 2.0112 -2.2933 3.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8102 -120.5524 -124.7641 2.3747 10.1684 -0.9959

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