GENERAL INFO

Title: 000126249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 3
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: -1041.27911297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1649 0.4227 -0.9618 2.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8981 -148.5225 -153.0768 9.8764 12.0251 -9.4161

JOB |

Energies

Energy Value Units
SCF Done: -1041.27909707 Eh
Zero-point correction 0.437610 Eh
Thermal correction to Energy 0.463316 Eh
Thermal correction to Enthalpy 0.464260 Eh
Thermal correction to Gibbs Free Energy 0.380565 Eh
Sum of electronic and zero-point Energies -1040.841487 Eh
Sum of electronic and thermal Energies -1040.815781 Eh
Sum of electronic and thermal Enthalpies -1040.814837 Eh
Sum of electronic and thermal Free Energies -1040.898532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1740 0.4066 -0.9482 2.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1435 -149.0957 -152.7900 9.9487 11.5522 -9.6840

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