GENERAL INFO

Title: 000104492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 O 3
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: -1163.16562208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9095 2.5178 0.1236 3.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9755 -141.8105 -146.3274 21.7337 2.5928 -3.7100

JOB |

Energies

Energy Value Units
SCF Done: -1163.16561970 Eh
Zero-point correction 0.377295 Eh
Thermal correction to Energy 0.399448 Eh
Thermal correction to Enthalpy 0.400392 Eh
Thermal correction to Gibbs Free Energy 0.321798 Eh
Sum of electronic and zero-point Energies -1162.788324 Eh
Sum of electronic and thermal Energies -1162.766171 Eh
Sum of electronic and thermal Enthalpies -1162.765227 Eh
Sum of electronic and thermal Free Energies -1162.843821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9000 2.5160 -0.2404 3.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8544 -141.3073 -146.3696 -21.3618 2.5422 3.0124

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