GENERAL INFO

Title: 000269533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O4
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: -726.287020299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3578 -2.4573 2.1291 3.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4063 -83.9074 -93.5618 -9.3217 8.3601 -3.7495

JOB |

Energies

Energy Value Units
SCF Done: -726.287001459 Eh
Zero-point correction 0.207399 Eh
Thermal correction to Energy 0.222448 Eh
Thermal correction to Enthalpy 0.223392 Eh
Thermal correction to Gibbs Free Energy 0.163164 Eh
Sum of electronic and zero-point Energies -726.079603 Eh
Sum of electronic and thermal Energies -726.064553 Eh
Sum of electronic and thermal Enthalpies -726.063609 Eh
Sum of electronic and thermal Free Energies -726.123837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3876 2.3103 -2.2828 3.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2261 -85.1100 -93.4921 8.6745 -8.4130 -3.8023

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