GENERAL INFO

Title: 000051369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32368
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: -1054.99466295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0552 2.2628 -1.6821 3.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2998 -128.4473 -139.5112 -4.9968 1.9138 2.3696

JOB |

Energies

Energy Value Units
SCF Done: -1054.99456540 Eh
Zero-point correction 0.382802 Eh
Thermal correction to Energy 0.407120 Eh
Thermal correction to Enthalpy 0.408065 Eh
Thermal correction to Gibbs Free Energy 0.327110 Eh
Sum of electronic and zero-point Energies -1054.611763 Eh
Sum of electronic and thermal Energies -1054.587445 Eh
Sum of electronic and thermal Enthalpies -1054.586501 Eh
Sum of electronic and thermal Free Energies -1054.667455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5305 2.3636 1.7872 3.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7460 -134.4860 -139.8040 5.7615 -0.4420 -3.5457

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