GENERAL INFO

Title: 000272854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO
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: -941.484166509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4544 0.5061 0.9608 1.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4920 -133.0255 -123.7882 -1.4001 -2.4663 3.3594

JOB |

Energies

Energy Value Units
SCF Done: -941.484090007 Eh
Zero-point correction 0.363138 Eh
Thermal correction to Energy 0.382304 Eh
Thermal correction to Enthalpy 0.383248 Eh
Thermal correction to Gibbs Free Energy 0.314389 Eh
Sum of electronic and zero-point Energies -941.120952 Eh
Sum of electronic and thermal Energies -941.101786 Eh
Sum of electronic and thermal Enthalpies -941.100842 Eh
Sum of electronic and thermal Free Energies -941.169701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4313 0.2603 -1.0642 1.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3670 -134.0951 -122.8750 0.7984 -2.8319 -0.7241

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