GENERAL INFO

Title: 000179620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -879.741655752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1953 -4.7976 3.1452 5.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4488 -114.5505 -116.6351 11.1400 11.6102 2.7967

JOB |

Energies

Energy Value Units
SCF Done: -879.741747853 Eh
Zero-point correction 0.250839 Eh
Thermal correction to Energy 0.269323 Eh
Thermal correction to Enthalpy 0.270267 Eh
Thermal correction to Gibbs Free Energy 0.204186 Eh
Sum of electronic and zero-point Energies -879.490909 Eh
Sum of electronic and thermal Energies -879.472425 Eh
Sum of electronic and thermal Enthalpies -879.471481 Eh
Sum of electronic and thermal Free Energies -879.537562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6998 4.2862 3.7518 5.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3553 -113.9508 -113.1267 12.4605 -11.6350 -4.7664

Report data Creative Commons License
This HTML file Creative Commons License