GENERAL INFO

Title: 000001964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 5
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: -1072.65409169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6552 0.0035 2.6701 3.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0085 -126.8863 -137.7253 18.4844 -3.6394 1.9679

JOB |

Energies

Energy Value Units
SCF Done: -1072.65407046 Eh
Zero-point correction 0.343381 Eh
Thermal correction to Energy 0.364502 Eh
Thermal correction to Enthalpy 0.365447 Eh
Thermal correction to Gibbs Free Energy 0.294622 Eh
Sum of electronic and zero-point Energies -1072.310690 Eh
Sum of electronic and thermal Energies -1072.289568 Eh
Sum of electronic and thermal Enthalpies -1072.288624 Eh
Sum of electronic and thermal Free Energies -1072.359448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6591 0.0510 2.6658 3.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9057 -127.6295 -137.7910 18.8126 3.4320 -2.0586

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