GENERAL INFO

Title: 000181416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 3
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: -955.700694651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8327 0.6880 -0.8756 1.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1148 -126.1370 -127.7159 -8.9824 3.8718 4.0248

JOB |

Energies

Energy Value Units
SCF Done: -955.700664602 Eh
Zero-point correction 0.334339 Eh
Thermal correction to Energy 0.355260 Eh
Thermal correction to Enthalpy 0.356204 Eh
Thermal correction to Gibbs Free Energy 0.282518 Eh
Sum of electronic and zero-point Energies -955.366326 Eh
Sum of electronic and thermal Energies -955.345405 Eh
Sum of electronic and thermal Enthalpies -955.344460 Eh
Sum of electronic and thermal Free Energies -955.418147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7636 -0.7805 -0.8607 1.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4772 -124.8497 -127.3609 -9.5970 -4.0459 -3.6255

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