GENERAL INFO

Title: 000208918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -991.307222468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9701 1.0760 -3.0212 3.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5959 -131.4988 -127.7660 -27.5844 -3.1410 7.7675

JOB |

Energies

Energy Value Units
SCF Done: -991.307182585 Eh
Zero-point correction 0.294533 Eh
Thermal correction to Energy 0.313722 Eh
Thermal correction to Enthalpy 0.314666 Eh
Thermal correction to Gibbs Free Energy 0.247479 Eh
Sum of electronic and zero-point Energies -991.012649 Eh
Sum of electronic and thermal Energies -990.993460 Eh
Sum of electronic and thermal Enthalpies -990.992516 Eh
Sum of electronic and thermal Free Energies -991.059704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9020 0.7511 3.1381 3.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7150 -125.6522 -129.3771 25.7657 1.1579 -9.7236

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