GENERAL INFO

Title: 000293214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3
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: -729.735778231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8460 -0.3099 -2.9602 3.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7995 -88.0880 -95.3683 -8.8032 5.9887 1.3554

JOB |

Energies

Energy Value Units
SCF Done: -729.735737578 Eh
Zero-point correction 0.258237 Eh
Thermal correction to Energy 0.275573 Eh
Thermal correction to Enthalpy 0.276518 Eh
Thermal correction to Gibbs Free Energy 0.212503 Eh
Sum of electronic and zero-point Energies -729.477501 Eh
Sum of electronic and thermal Energies -729.460164 Eh
Sum of electronic and thermal Enthalpies -729.459220 Eh
Sum of electronic and thermal Free Energies -729.523234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8557 -0.5954 2.9132 3.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6112 -87.2576 -95.6204 7.6938 6.7575 -0.3993

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