GENERAL INFO

Title: 000049700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 O 4
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: -1206.19533913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3212 -2.1168 1.9189 3.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8885 -184.5492 -161.5566 -3.6562 -3.4417 -2.8661

JOB |

Energies

Energy Value Units
SCF Done: -1206.19531973 Eh
Zero-point correction 0.402625 Eh
Thermal correction to Energy 0.426813 Eh
Thermal correction to Enthalpy 0.427757 Eh
Thermal correction to Gibbs Free Energy 0.348018 Eh
Sum of electronic and zero-point Energies -1205.792695 Eh
Sum of electronic and thermal Energies -1205.768506 Eh
Sum of electronic and thermal Enthalpies -1205.767562 Eh
Sum of electronic and thermal Free Energies -1205.847302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8266 1.3757 -2.1625 3.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6361 -179.2544 -161.8080 -19.9292 1.1535 -0.8623

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