GENERAL INFO

Title: 000159352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1049.16070735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9110 -0.3129 0.1000 1.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7609 -120.6976 -131.4637 -7.2482 2.1469 1.7782

JOB |

Energies

Energy Value Units
SCF Done: -1049.16069163 Eh
Zero-point correction 0.287259 Eh
Thermal correction to Energy 0.308130 Eh
Thermal correction to Enthalpy 0.309075 Eh
Thermal correction to Gibbs Free Energy 0.235444 Eh
Sum of electronic and zero-point Energies -1048.873432 Eh
Sum of electronic and thermal Energies -1048.852561 Eh
Sum of electronic and thermal Enthalpies -1048.851617 Eh
Sum of electronic and thermal Free Energies -1048.925248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8570 -0.4462 -0.3380 1.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9799 -121.5410 -132.1705 6.3490 0.8983 -1.4205

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