GENERAL INFO

Title: 000101330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -729.727159660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5130 2.1225 0.4487 2.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1870 -96.8119 -96.0639 -0.6547 4.0616 -2.8182

JOB |

Energies

Energy Value Units
SCF Done: -729.727148003 Eh
Zero-point correction 0.263665 Eh
Thermal correction to Energy 0.278250 Eh
Thermal correction to Enthalpy 0.279194 Eh
Thermal correction to Gibbs Free Energy 0.220562 Eh
Sum of electronic and zero-point Energies -729.463483 Eh
Sum of electronic and thermal Energies -729.448898 Eh
Sum of electronic and thermal Enthalpies -729.447954 Eh
Sum of electronic and thermal Free Energies -729.506586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4069 2.1071 0.7574 2.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5294 -96.1234 -96.2912 0.0995 5.5298 -2.9041

Report data Creative Commons License
This HTML file Creative Commons License