GENERAL INFO

Title: 000166530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 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: -1203.84823451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3618 -2.2664 0.4238 2.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3550 -145.7247 -153.8976 -1.2977 -0.2624 7.7914

JOB |

Energies

Energy Value Units
SCF Done: -1203.84823411 Eh
Zero-point correction 0.355624 Eh
Thermal correction to Energy 0.380187 Eh
Thermal correction to Enthalpy 0.381132 Eh
Thermal correction to Gibbs Free Energy 0.296260 Eh
Sum of electronic and zero-point Energies -1203.492610 Eh
Sum of electronic and thermal Energies -1203.468047 Eh
Sum of electronic and thermal Enthalpies -1203.467103 Eh
Sum of electronic and thermal Free Energies -1203.551974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6743 1.9860 0.6496 2.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8851 -143.1848 -155.6106 -4.3780 -1.7800 -6.3841

Report data Creative Commons License
This HTML file Creative Commons License