GENERAL INFO

Title: 000039536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -803.682153063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3232 -4.9300 -0.1185 5.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3287 -99.1877 -101.1414 -12.8518 0.2996 -1.1085

JOB |

Energies

Energy Value Units
SCF Done: -803.682148685 Eh
Zero-point correction 0.240368 Eh
Thermal correction to Energy 0.256567 Eh
Thermal correction to Enthalpy 0.257512 Eh
Thermal correction to Gibbs Free Energy 0.196842 Eh
Sum of electronic and zero-point Energies -803.441781 Eh
Sum of electronic and thermal Energies -803.425581 Eh
Sum of electronic and thermal Enthalpies -803.424637 Eh
Sum of electronic and thermal Free Energies -803.485307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3489 4.9244 0.0087 5.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3622 -98.9439 -101.1224 -12.7802 0.0269 -0.0313

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