GENERAL INFO

Title: 000232012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O4
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: -1150.90749017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0238 -0.7535 1.1228 2.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1280 -148.0930 -147.2973 -2.6004 1.4245 -7.2528

JOB |

Energies

Energy Value Units
SCF Done: -1150.90747880 Eh
Zero-point correction 0.383609 Eh
Thermal correction to Energy 0.407603 Eh
Thermal correction to Enthalpy 0.408547 Eh
Thermal correction to Gibbs Free Energy 0.328687 Eh
Sum of electronic and zero-point Energies -1150.523870 Eh
Sum of electronic and thermal Energies -1150.499876 Eh
Sum of electronic and thermal Enthalpies -1150.498932 Eh
Sum of electronic and thermal Free Energies -1150.578792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0182 -0.7210 1.1548 2.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2312 -148.0423 -147.4914 -3.3435 0.9525 -7.1139

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