GENERAL INFO

Title: 000058869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 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: -1133.46483681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4868 1.5699 1.1241 3.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2514 -146.2092 -159.5667 4.8271 -4.7552 0.8414

JOB |

Energies

Energy Value Units
SCF Done: -1133.46473011 Eh
Zero-point correction 0.442026 Eh
Thermal correction to Energy 0.465768 Eh
Thermal correction to Enthalpy 0.466712 Eh
Thermal correction to Gibbs Free Energy 0.387479 Eh
Sum of electronic and zero-point Energies -1133.022704 Eh
Sum of electronic and thermal Energies -1132.998962 Eh
Sum of electronic and thermal Enthalpies -1132.998018 Eh
Sum of electronic and thermal Free Energies -1133.077251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8098 -1.0942 -0.9087 3.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1561 -144.4506 -160.0721 -4.0412 4.3079 -0.3745

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