GENERAL INFO

Title: 000156606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1087.67251554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1465 0.1606 -0.5627 3.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8469 -92.3982 -137.6347 -4.3376 -2.4518 -2.6528

JOB |

Energies

Energy Value Units
SCF Done: -1087.67249904 Eh
Zero-point correction 0.310767 Eh
Thermal correction to Energy 0.330025 Eh
Thermal correction to Enthalpy 0.330969 Eh
Thermal correction to Gibbs Free Energy 0.263435 Eh
Sum of electronic and zero-point Energies -1087.361732 Eh
Sum of electronic and thermal Energies -1087.342475 Eh
Sum of electronic and thermal Enthalpies -1087.341530 Eh
Sum of electronic and thermal Free Energies -1087.409064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6705 -0.4116 0.9646 3.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3598 -92.0623 -137.5576 4.8452 3.2739 -0.3381

Report data Creative Commons License
This HTML file Creative Commons License