GENERAL INFO

Title: 000295629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O3
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: -727.325690483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1261 0.5430 2.8102 5.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1948 -94.1835 -88.5732 2.7395 7.9627 1.2610

JOB |

Energies

Energy Value Units
SCF Done: -727.325606773 Eh
Zero-point correction 0.217937 Eh
Thermal correction to Energy 0.231712 Eh
Thermal correction to Enthalpy 0.232657 Eh
Thermal correction to Gibbs Free Energy 0.175965 Eh
Sum of electronic and zero-point Energies -727.107669 Eh
Sum of electronic and thermal Energies -727.093894 Eh
Sum of electronic and thermal Enthalpies -727.092950 Eh
Sum of electronic and thermal Free Energies -727.149642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1542 0.8937 2.6766 5.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9309 -94.1466 -88.7392 3.6650 7.5143 1.5041

Report data Creative Commons License
This HTML file Creative Commons License