GENERAL INFO

Title: 000121884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1207.40454628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0270 -0.8309 3.9300 5.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5487 -153.1287 -161.0950 -3.6895 18.9039 -1.3015

JOB |

Energies

Energy Value Units
SCF Done: -1207.40449419 Eh
Zero-point correction 0.423681 Eh
Thermal correction to Energy 0.449525 Eh
Thermal correction to Enthalpy 0.450469 Eh
Thermal correction to Gibbs Free Energy 0.362992 Eh
Sum of electronic and zero-point Energies -1206.980814 Eh
Sum of electronic and thermal Energies -1206.954969 Eh
Sum of electronic and thermal Enthalpies -1206.954025 Eh
Sum of electronic and thermal Free Energies -1207.041502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9414 2.5131 3.2421 5.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2497 -153.6340 -161.9288 -11.7480 -15.8057 -2.8738

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