GENERAL INFO

Title: 000259283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O2
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: -967.375255586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5470 -0.0683 -2.9557 7.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4861 -132.6758 -141.1712 -6.9118 10.1534 0.1007

JOB |

Energies

Energy Value Units
SCF Done: -967.375261874 Eh
Zero-point correction 0.465595 Eh
Thermal correction to Energy 0.486142 Eh
Thermal correction to Enthalpy 0.487086 Eh
Thermal correction to Gibbs Free Energy 0.417439 Eh
Sum of electronic and zero-point Energies -966.909667 Eh
Sum of electronic and thermal Energies -966.889120 Eh
Sum of electronic and thermal Enthalpies -966.888176 Eh
Sum of electronic and thermal Free Energies -966.957823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5642 0.1085 2.9132 7.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9331 -132.6248 -141.0661 7.3298 9.7548 -0.6167

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