GENERAL INFO

Title: 000289982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O5
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: -1186.87344653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4417 -0.3460 1.2714 1.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9636 -175.5732 -152.0143 -1.2435 4.2578 11.7990

JOB |

Energies

Energy Value Units
SCF Done: -1186.87336789 Eh
Zero-point correction 0.363531 Eh
Thermal correction to Energy 0.385750 Eh
Thermal correction to Enthalpy 0.386694 Eh
Thermal correction to Gibbs Free Energy 0.308987 Eh
Sum of electronic and zero-point Energies -1186.509837 Eh
Sum of electronic and thermal Energies -1186.487618 Eh
Sum of electronic and thermal Enthalpies -1186.486674 Eh
Sum of electronic and thermal Free Energies -1186.564381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2346 1.0021 0.9334 1.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4600 -176.6133 -147.2008 -15.1154 -4.0008 5.8482

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