GENERAL INFO

Title: 000268169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O3
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: -1035.35583790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3021 -0.8705 -3.6020 3.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1944 -134.3650 -132.9914 -0.2674 -11.8981 -2.4238

JOB |

Energies

Energy Value Units
SCF Done: -1035.35581410 Eh
Zero-point correction 0.330626 Eh
Thermal correction to Energy 0.351453 Eh
Thermal correction to Enthalpy 0.352397 Eh
Thermal correction to Gibbs Free Energy 0.277535 Eh
Sum of electronic and zero-point Energies -1035.025188 Eh
Sum of electronic and thermal Energies -1035.004361 Eh
Sum of electronic and thermal Enthalpies -1035.003417 Eh
Sum of electronic and thermal Free Energies -1035.078279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2073 1.3080 3.5008 3.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0491 -129.4487 -136.1363 -8.2235 -9.1202 3.3766

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