GENERAL INFO

Title: 000244898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO6
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: -1357.61614557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4775 -5.4852 -0.8146 6.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1786 -180.0488 -164.3169 -11.7182 -6.7409 -9.1786

JOB |

Energies

Energy Value Units
SCF Done: -1357.61609683 Eh
Zero-point correction 0.427705 Eh
Thermal correction to Energy 0.457376 Eh
Thermal correction to Enthalpy 0.458320 Eh
Thermal correction to Gibbs Free Energy 0.366225 Eh
Sum of electronic and zero-point Energies -1357.188392 Eh
Sum of electronic and thermal Energies -1357.158721 Eh
Sum of electronic and thermal Enthalpies -1357.157777 Eh
Sum of electronic and thermal Free Energies -1357.249872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7288 5.3152 0.8321 6.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4076 -178.6813 -164.3865 13.1441 6.3475 -8.8300

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