GENERAL INFO

Title: 000178092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1056.14212510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4004 -0.1622 0.0758 1.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0429 -129.7814 -144.9998 -0.5282 3.5123 3.3333

JOB |

Energies

Energy Value Units
SCF Done: -1056.14218400 Eh
Zero-point correction 0.406650 Eh
Thermal correction to Energy 0.430668 Eh
Thermal correction to Enthalpy 0.431613 Eh
Thermal correction to Gibbs Free Energy 0.349342 Eh
Sum of electronic and zero-point Energies -1055.735534 Eh
Sum of electronic and thermal Energies -1055.711516 Eh
Sum of electronic and thermal Enthalpies -1055.710571 Eh
Sum of electronic and thermal Free Energies -1055.792842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1493 1.3974 -0.1340 1.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5695 -128.4070 -144.9628 -0.3274 -2.7259 -4.1348

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