GENERAL INFO

Title: 000184960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 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: -1011.12396322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8752 0.5176 2.0005 3.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3741 -119.3422 -127.2249 1.8795 -1.0416 5.2448

JOB |

Energies

Energy Value Units
SCF Done: -1011.12397050 Eh
Zero-point correction 0.286136 Eh
Thermal correction to Energy 0.303590 Eh
Thermal correction to Enthalpy 0.304534 Eh
Thermal correction to Gibbs Free Energy 0.241210 Eh
Sum of electronic and zero-point Energies -1010.837834 Eh
Sum of electronic and thermal Energies -1010.820381 Eh
Sum of electronic and thermal Enthalpies -1010.819437 Eh
Sum of electronic and thermal Free Energies -1010.882761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9255 0.4942 -1.9326 3.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3046 -119.3074 -127.2889 -1.8632 -1.5158 -5.1973

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