GENERAL INFO

Title: 000176855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 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: -1147.10710081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1822 1.6090 -3.7546 5.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6418 -144.5640 -165.2462 -1.9290 3.6322 3.6832

JOB |

Energies

Energy Value Units
SCF Done: -1147.10698547 Eh
Zero-point correction 0.386036 Eh
Thermal correction to Energy 0.409674 Eh
Thermal correction to Enthalpy 0.410618 Eh
Thermal correction to Gibbs Free Energy 0.328456 Eh
Sum of electronic and zero-point Energies -1146.720950 Eh
Sum of electronic and thermal Energies -1146.697312 Eh
Sum of electronic and thermal Enthalpies -1146.696367 Eh
Sum of electronic and thermal Free Energies -1146.778529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7510 2.1453 -3.8264 5.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3215 -143.2623 -165.6431 -4.1171 3.5787 1.5664

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