GENERAL INFO

Title: 000135465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1087.25239022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2867 8.3110 0.7534 8.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0997 -138.5338 -137.3213 -20.3894 1.7220 -1.3845

JOB |

Energies

Energy Value Units
SCF Done: -1087.25238747 Eh
Zero-point correction 0.294454 Eh
Thermal correction to Energy 0.315141 Eh
Thermal correction to Enthalpy 0.316086 Eh
Thermal correction to Gibbs Free Energy 0.245199 Eh
Sum of electronic and zero-point Energies -1086.957934 Eh
Sum of electronic and thermal Energies -1086.937246 Eh
Sum of electronic and thermal Enthalpies -1086.936302 Eh
Sum of electronic and thermal Free Energies -1087.007188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4209 -8.2941 -0.4687 8.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7804 -140.2464 -137.2467 21.1633 -2.2426 -1.1689

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