GENERAL INFO

Title: 000158095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1054.92630650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0558 -1.4003 0.4506 1.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2952 -127.5008 -142.8702 -0.6675 -6.0194 -0.4523

JOB |

Energies

Energy Value Units
SCF Done: -1054.92623788 Eh
Zero-point correction 0.385536 Eh
Thermal correction to Energy 0.408162 Eh
Thermal correction to Enthalpy 0.409106 Eh
Thermal correction to Gibbs Free Energy 0.334599 Eh
Sum of electronic and zero-point Energies -1054.540702 Eh
Sum of electronic and thermal Energies -1054.518076 Eh
Sum of electronic and thermal Enthalpies -1054.517132 Eh
Sum of electronic and thermal Free Energies -1054.591639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9177 -1.5028 -0.4203 1.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6429 -127.3022 -142.6999 1.3119 -6.3570 -0.3596

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