GENERAL INFO

Title: 000121327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 1
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: -983.164222379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5165 0.0939 0.1256 0.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7720 -136.8171 -139.8081 3.3004 -4.9984 -3.1449

JOB |

Energies

Energy Value Units
SCF Done: -983.164245637 Eh
Zero-point correction 0.436668 Eh
Thermal correction to Energy 0.458212 Eh
Thermal correction to Enthalpy 0.459156 Eh
Thermal correction to Gibbs Free Energy 0.383967 Eh
Sum of electronic and zero-point Energies -982.727577 Eh
Sum of electronic and thermal Energies -982.706034 Eh
Sum of electronic and thermal Enthalpies -982.705090 Eh
Sum of electronic and thermal Free Energies -982.780279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5248 0.0556 -0.1130 0.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3257 -136.5346 -139.7135 -3.3787 -4.7418 3.6019

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