GENERAL INFO

Title: 000299020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O3
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: -1038.96614736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7381 -2.7802 1.4157 4.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3280 -141.5958 -143.5216 -23.9671 0.5667 3.4624

JOB |

Energies

Energy Value Units
SCF Done: -1038.96608106 Eh
Zero-point correction 0.400157 Eh
Thermal correction to Energy 0.421644 Eh
Thermal correction to Enthalpy 0.422588 Eh
Thermal correction to Gibbs Free Energy 0.350231 Eh
Sum of electronic and zero-point Energies -1038.565924 Eh
Sum of electronic and thermal Energies -1038.544437 Eh
Sum of electronic and thermal Enthalpies -1038.543493 Eh
Sum of electronic and thermal Free Energies -1038.615850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6489 2.8680 -1.4114 4.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9744 -143.5597 -143.9750 23.3145 -1.6545 3.1635

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