GENERAL INFO

Title: 000236826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O4
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: -1117.65005954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0892 0.9172 2.2403 2.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6061 -153.8442 -151.3512 -1.0583 16.4551 -0.9275

JOB |

Energies

Energy Value Units
SCF Done: -1117.65006997 Eh
Zero-point correction 0.470452 Eh
Thermal correction to Energy 0.494569 Eh
Thermal correction to Enthalpy 0.495513 Eh
Thermal correction to Gibbs Free Energy 0.418013 Eh
Sum of electronic and zero-point Energies -1117.179618 Eh
Sum of electronic and thermal Energies -1117.155501 Eh
Sum of electronic and thermal Enthalpies -1117.154557 Eh
Sum of electronic and thermal Free Energies -1117.232057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1363 0.9349 2.2094 2.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7739 -153.8072 -151.9055 -0.2509 18.0008 -0.9452

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