GENERAL INFO

Title: 000043574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1088.41754995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2365 3.9813 0.3242 4.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0456 -141.6653 -140.1595 -4.1838 -0.1053 -3.8177

JOB |

Energies

Energy Value Units
SCF Done: -1088.41754615 Eh
Zero-point correction 0.316212 Eh
Thermal correction to Energy 0.336647 Eh
Thermal correction to Enthalpy 0.337591 Eh
Thermal correction to Gibbs Free Energy 0.265265 Eh
Sum of electronic and zero-point Energies -1088.101334 Eh
Sum of electronic and thermal Energies -1088.080899 Eh
Sum of electronic and thermal Enthalpies -1088.079955 Eh
Sum of electronic and thermal Free Energies -1088.152281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3094 -3.9336 -0.6690 4.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5745 -140.2655 -140.7632 6.4769 2.0170 -3.7007

Report data Creative Commons License
This HTML file Creative Commons License