GENERAL INFO

Title: 000103382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83750
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: -729.719388890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8072 1.8995 -0.7283 3.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6941 -92.1064 -95.7247 10.4763 -1.6348 0.9955

JOB |

Energies

Energy Value Units
SCF Done: -729.719385005 Eh
Zero-point correction 0.259729 Eh
Thermal correction to Energy 0.276071 Eh
Thermal correction to Enthalpy 0.277016 Eh
Thermal correction to Gibbs Free Energy 0.213438 Eh
Sum of electronic and zero-point Energies -729.459656 Eh
Sum of electronic and thermal Energies -729.443314 Eh
Sum of electronic and thermal Enthalpies -729.442369 Eh
Sum of electronic and thermal Free Energies -729.505947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8768 1.8095 -0.6847 3.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1194 -91.2090 -95.6119 10.6001 -1.1528 1.1406

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