GENERAL INFO

Title: 000056587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 3
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: -859.895723896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0329 0.4556 0.1493 2.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4978 -116.8471 -99.5639 1.9784 2.5117 7.8193

JOB |

Energies

Energy Value Units
SCF Done: -859.895714206 Eh
Zero-point correction 0.268256 Eh
Thermal correction to Energy 0.284739 Eh
Thermal correction to Enthalpy 0.285683 Eh
Thermal correction to Gibbs Free Energy 0.224448 Eh
Sum of electronic and zero-point Energies -859.627458 Eh
Sum of electronic and thermal Energies -859.610976 Eh
Sum of electronic and thermal Enthalpies -859.610031 Eh
Sum of electronic and thermal Free Energies -859.671266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0296 0.4855 -0.0907 2.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2469 -115.9889 -100.4245 -1.8497 2.4675 -8.7569

Report data Creative Commons License
This HTML file Creative Commons License